4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C34H30ClF6N9O4 — CID 157115560

IUPAC4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(CC1CCN(C(=O)Nc2cccnc2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2
InChIInChI=1S/C30H30ClN9O2.C4F6O2/c31-25-18-34-29-36-24-12-20(15-33-17-24)3-4-21-14-22(35-28(25)39-29)5-6-26(21)38-27(41)13-19-7-10-40(11-8-19)30(42)37-23-2-1-9-32-16-23;5-3(6,7)1(11)2(12)4(8,9)10/h1-2,5-6,9,12,14-19H,3-4,7-8,10-11,13H2,(H,37,42)(H,38,41)(H2,34,35,36,39);
InChIKeyAHIYXAORJOTQET-UHFFFAOYSA-N
MW778.11 g/mol
LogP7.03
Rot. Bonds5

About 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157115560) has the molecular formula C34H30ClF6N9O4 and a molecular weight of 778.11 g/mol. Its IUPAC name is 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID157115560
Molecular FormulaC34H30ClF6N9O4
Molecular Weight778.11 g/mol
Exact Mass777.20
IUPAC Name4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(CC1CCN(C(=O)Nc2cccnc2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2
InChIInChI=1S/C30H30ClN9O2.C4F6O2/c31-25-18-34-29-36-24-12-20(15-33-17-24)3-4-21-14-22(35-28(25)39-29)5-6-26(21)38-27(41)13-19-7-10-40(11-8-19)30(42)37-23-2-1-9-32-16-23;5-3(6,7)1(11)2(12)4(8,9)10/h1-2,5-6,9,12,14-19H,3-4,7-8,10-11,13H2,(H,37,42)(H,38,41)(H2,34,35,36,39);
InChIKeyAHIYXAORJOTQET-UHFFFAOYSA-N
XLogP7.03
TPSA171.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.11
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione with MolForge

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Related Compounds

1-[4-[6-[[5-Chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
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N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide
CID 141464447
US11161839, Example 25a
CID 142478235
US11161839, Example 17i
CID 142478282
US11161839, Example 12h
CID 142478308
US11161839, Example 12g
CID 142478433
US11161839, Example 26d
CID 162679700
1-[4-[6-[[5-Chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one
CID 164621483
US11161839, Example 17g
CID 135385349
US11161839, Example 17e
CID 135386398
US11161839, Example 12d
CID 135386703
US11161839, Example 17f
CID 142478283

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157115560) is 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(CC1CCN(C(=O)Nc2cccnc2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.
What is the InChIKey of 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is AHIYXAORJOTQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN9O2.C4F6O2/c31-25-18-34-29-36-24-12-20(15-33-17-24)3-4-21-14-22(35-28(25)39-29)5-6-26(21)38-27(41)13-19-7-10-40(11-8-19)30(42)37-23-2-1-9-32-16-23;5-3(6,7)1(11)2(12)4(8,9)10/h1-2,5-6,9,12,14-19H,3-4,7-8,10-11,13H2,(H,37,42)(H,38,41)(H2,34,35,36,39);.
What are the key properties of 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 778.11 g/mol, XLogP of 7.03, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]-2-oxoethyl]-N-pyridin-3-ylpiperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157115560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).