N-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

C81H99F2N25O10S — CID 161433810

IUPACN-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESCS(=O)(=O)N1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1.O=C1Nc2cn(C3CCN(C(=O)C4CC4(F)F)CC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2.O=C1Nc2cn(C3CCN(C(=O)NC4CC4)CC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2
InChIInChI=1S/C28H32F2N8O3.C28H35N9O3.C25H32N8O4S/c29-28(30)14-20(28)27(41)36-12-8-19(9-13-36)38-17-23-24(35-38)26(40)31-10-3-1-2-4-11-37-16-18(15-32-37)21-6-5-7-22(33-21)25(39)34-23;38-26-23-7-5-6-22(32-23)19-16-30-36(17-19)13-4-2-1-3-12-29-27(39)25-24(33-26)18-37(34-25)21-10-14-35(15-11-21)28(40)31-20-8-9-20;1-38(36,37)32-13-9-19(10-14-32)33-17-22-23(30-33)25(35)26-11-4-2-3-5-12-31-16-18(15-27-31)20-7-6-8-21(28-20)24(34)29-22/h5-7,15-17,19-20H,1-4,8-14H2,(H,31,40)(H,34,39);5-7,16-18,20-21H,1-4,8-15H2,(H,29,39)(H,31,40)(H,33,38);6-8,15-17,19H,2-5,9-14H2,1H3,(H,26,35)(H,29,34)
InChIKeyVYJITXIAZWAFQO-UHFFFAOYSA-N
MW1652.91 g/mol
LogP9.02
Rot. Bonds6

About N-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

N-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (PubChem CID 161433810) has the molecular formula C81H99F2N25O10S and a molecular weight of 1652.91 g/mol. Its IUPAC name is N-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.

Molecular Properties

Compound NameN-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
PubChem CID161433810
Molecular FormulaC81H99F2N25O10S
Molecular Weight1652.91 g/mol
Exact Mass1651.77
IUPAC NameN-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESCS(=O)(=O)N1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1.O=C1Nc2cn(C3CCN(C(=O)C4CC4(F)F)CC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2.O=C1Nc2cn(C3CCN(C(=O)NC4CC4)CC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2
InChIInChI=1S/C28H32F2N8O3.C28H35N9O3.C25H32N8O4S/c29-28(30)14-20(28)27(41)36-12-8-19(9-13-36)38-17-23-24(35-38)26(40)31-10-3-1-2-4-11-37-16-18(15-32-37)21-6-5-7-22(33-21)25(39)34-23;38-26-23-7-5-6-22(32-23)19-16-30-36(17-19)13-4-2-1-3-12-29-27(39)25-24(33-26)18-37(34-25)21-10-14-35(15-11-21)28(40)31-20-8-9-20;1-38(36,37)32-13-9-19(10-14-32)33-17-22-23(30-33)25(35)26-11-4-2-3-5-12-31-16-18(15-27-31)20-7-6-8-21(28-20)24(34)29-22/h5-7,15-17,19-20H,1-4,8-14H2,(H,31,40)(H,34,39);5-7,16-18,20-21H,1-4,8-15H2,(H,29,39)(H,31,40)(H,33,38);6-8,15-17,19H,2-5,9-14H2,1H3,(H,26,35)(H,29,34)
InChIKeyVYJITXIAZWAFQO-UHFFFAOYSA-N
XLogP9.02
TPSA410.22 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds6
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001652.91
LogP ≤ 59.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Analyze N-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The IUPAC name of N-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (CID 161433810) is N-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.
What is the SMILES notation for N-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The canonical SMILES for N-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is CS(=O)(=O)N1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1.O=C1Nc2cn(C3CCN(C(=O)C4CC4(F)F)CC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2.O=C1Nc2cn(C3CCN(C(=O)NC4CC4)CC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1n2.
What is the InChIKey of N-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The InChIKey is VYJITXIAZWAFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O3.C28H35N9O3.C25H32N8O4S/c29-28(30)14-20(28)27(41)36-12-8-19(9-13-36)38-17-23-24(35-38)26(40)31-10-3-1-2-4-11-37-16-18(15-32-37)21-6-5-7-22(33-21)25(39)34-23;38-26-23-7-5-6-22(32-23)19-16-30-36(17-19)13-4-2-1-3-12-29-27(39)25-24(33-26)18-37(34-25)21-10-14-35(15-11-21)28(40)31-20-8-9-20;1-38(36,37)32-13-9-19(10-14-32)33-17-22-23(30-33)25(35)26-11-4-2-3-5-12-31-16-18(15-27-31)20-7-6-8-21(28-20)24(34)29-22/h5-7,15-17,19-20H,1-4,8-14H2,(H,31,40)(H,34,39);5-7,16-18,20-21H,1-4,8-15H2,(H,29,39)(H,31,40)(H,33,38);6-8,15-17,19H,2-5,9-14H2,1H3,(H,26,35)(H,29,34).
What are the key properties of N-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
N-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione has a molecular weight of 1652.91 g/mol, XLogP of 9.02, 6 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxamide;16-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(1-methylsulfonylpiperidin-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is sourced from PubChem (CID 161433810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).