6-chloro-3-[3-[(4-chloro-2,6-difluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide

C39H33Cl2F2N7O3 — CID 71155750

IUPAC6-chloro-3-[3-[(4-chloro-2,6-difluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
SMILESO=C(Nc1cccnc1N1CCC(N2CCOCC2=O)CC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1c(F)cc(Cl)cc1F
InChIInChI=1S/C39H33Cl2F2N7O3/c40-24-8-9-27-32(19-24)46-36(39(52)47-31-7-4-12-44-38(31)48-13-10-26(11-14-48)50-15-16-53-21-33(50)51)34(27)37-35(23-5-2-1-3-6-23)45-22-49(37)20-28-29(42)17-25(41)18-30(28)43/h1-9,12,17-19,22,26,46H,10-11,13-16,20-21H2,(H,47,52)
InChIKeyYKQJHOSPBXVHBX-UHFFFAOYSA-N
MW756.64 g/mol
LogP7.81
Rot. Bonds8

About 6-chloro-3-[3-[(4-chloro-2,6-difluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide

6-chloro-3-[3-[(4-chloro-2,6-difluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide (PubChem CID 71155750) has the molecular formula C39H33Cl2F2N7O3 and a molecular weight of 756.64 g/mol. Its IUPAC name is 6-chloro-3-[3-[(4-chloro-2,6-difluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-[(4-chloro-2,6-difluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
PubChem CID71155750
Molecular FormulaC39H33Cl2F2N7O3
Molecular Weight756.64 g/mol
Exact Mass755.20
IUPAC Name6-chloro-3-[3-[(4-chloro-2,6-difluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
SMILESO=C(Nc1cccnc1N1CCC(N2CCOCC2=O)CC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1c(F)cc(Cl)cc1F
InChIInChI=1S/C39H33Cl2F2N7O3/c40-24-8-9-27-32(19-24)46-36(39(52)47-31-7-4-12-44-38(31)48-13-10-26(11-14-48)50-15-16-53-21-33(50)51)34(27)37-35(23-5-2-1-3-6-23)45-22-49(37)20-28-29(42)17-25(41)18-30(28)43/h1-9,12,17-19,22,26,46H,10-11,13-16,20-21H2,(H,47,52)
InChIKeyYKQJHOSPBXVHBX-UHFFFAOYSA-N
XLogP7.81
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.64
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[(4-chloro-2,6-difluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-[(4-chloro-2,6-difluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide (CID 71155750) is 6-chloro-3-[3-[(4-chloro-2,6-difluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-[(4-chloro-2,6-difluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-[(4-chloro-2,6-difluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide is O=C(Nc1cccnc1N1CCC(N2CCOCC2=O)CC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1c(F)cc(Cl)cc1F.
What is the InChIKey of 6-chloro-3-[3-[(4-chloro-2,6-difluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The InChIKey is YKQJHOSPBXVHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33Cl2F2N7O3/c40-24-8-9-27-32(19-24)46-36(39(52)47-31-7-4-12-44-38(31)48-13-10-26(11-14-48)50-15-16-53-21-33(50)51)34(27)37-35(23-5-2-1-3-6-23)45-22-49(37)20-28-29(42)17-25(41)18-30(28)43/h1-9,12,17-19,22,26,46H,10-11,13-16,20-21H2,(H,47,52).
What are the key properties of 6-chloro-3-[3-[(4-chloro-2,6-difluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
6-chloro-3-[3-[(4-chloro-2,6-difluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide has a molecular weight of 756.64 g/mol, XLogP of 7.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-[(4-chloro-2,6-difluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71155750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).