N-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C30H25ClF6N10O4 — CID 159265822

IUPACN-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(C[C@H]1CCN(C(=O)c2cn[nH]n2)C1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2
InChIInChI=1S/C26H25ClN10O2.C4F6O2/c27-20-12-29-26-32-19-7-15(10-28-11-19)1-2-17-9-18(31-24(20)34-26)3-4-21(17)33-23(38)8-16-5-6-37(14-16)25(39)22-13-30-36-35-22;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,7,9-13,16H,1-2,5-6,8,14H2,(H,33,38)(H,30,35,36)(H2,29,31,32,34);/t16-;/m1./s1
InChIKeyKXBWAPMSEQIWOR-PKLMIRHRSA-N
MW739.04 g/mol
LogP4.97
Rot. Bonds5

About N-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

N-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159265822) has the molecular formula C30H25ClF6N10O4 and a molecular weight of 739.04 g/mol. Its IUPAC name is N-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound NameN-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID159265822
Molecular FormulaC30H25ClF6N10O4
Molecular Weight739.04 g/mol
Exact Mass738.17
IUPAC NameN-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(C[C@H]1CCN(C(=O)c2cn[nH]n2)C1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2
InChIInChI=1S/C26H25ClN10O2.C4F6O2/c27-20-12-29-26-32-19-7-15(10-28-11-19)1-2-17-9-18(31-24(20)34-26)3-4-21(17)33-23(38)8-16-5-6-37(14-16)25(39)22-13-30-36-35-22;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,7,9-13,16H,1-2,5-6,8,14H2,(H,33,38)(H,30,35,36)(H2,29,31,32,34);/t16-;/m1./s1
InChIKeyKXBWAPMSEQIWOR-PKLMIRHRSA-N
XLogP4.97
TPSA187.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.04
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of N-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159265822) is N-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for N-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for N-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;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(C[C@H]1CCN(C(=O)c2cn[nH]n2)C1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.
What is the InChIKey of N-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is KXBWAPMSEQIWOR-PKLMIRHRSA-N. The full InChI is InChI=1S/C26H25ClN10O2.C4F6O2/c27-20-12-29-26-32-19-7-15(10-28-11-19)1-2-17-9-18(31-24(20)34-26)3-4-21(17)33-23(38)8-16-5-6-37(14-16)25(39)22-13-30-36-35-22;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,7,9-13,16H,1-2,5-6,8,14H2,(H,33,38)(H,30,35,36)(H2,29,31,32,34);/t16-;/m1./s1.
What are the key properties of N-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
N-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 739.04 g/mol, XLogP of 4.97, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(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)-2-[(3R)-1-(2H-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159265822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).