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

C39H34Cl2FN7O3 — CID 71155777

IUPAC6-chloro-3-[3-[(4-chloro-2-fluorophenyl)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)ncn1Cc1ccc(Cl)cc1F
InChIInChI=1S/C39H34Cl2FN7O3/c40-26-9-8-25(30(42)19-26)21-48-23-44-35(24-5-2-1-3-6-24)37(48)34-29-11-10-27(41)20-32(29)45-36(34)39(51)46-31-7-4-14-43-38(31)47-15-12-28(13-16-47)49-17-18-52-22-33(49)50/h1-11,14,19-20,23,28,45H,12-13,15-18,21-22H2,(H,46,51)
InChIKeyNFEKQKUIEMESKK-UHFFFAOYSA-N
MW738.65 g/mol
LogP7.67
Rot. Bonds8

About 6-chloro-3-[3-[(4-chloro-2-fluorophenyl)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-fluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide (PubChem CID 71155777) has the molecular formula C39H34Cl2FN7O3 and a molecular weight of 738.65 g/mol. Its IUPAC name is 6-chloro-3-[3-[(4-chloro-2-fluorophenyl)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-fluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
PubChem CID71155777
Molecular FormulaC39H34Cl2FN7O3
Molecular Weight738.65 g/mol
Exact Mass737.21
IUPAC Name6-chloro-3-[3-[(4-chloro-2-fluorophenyl)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)ncn1Cc1ccc(Cl)cc1F
InChIInChI=1S/C39H34Cl2FN7O3/c40-26-9-8-25(30(42)19-26)21-48-23-44-35(24-5-2-1-3-6-24)37(48)34-29-11-10-27(41)20-32(29)45-36(34)39(51)46-31-7-4-14-43-38(31)47-15-12-28(13-16-47)49-17-18-52-22-33(49)50/h1-11,14,19-20,23,28,45H,12-13,15-18,21-22H2,(H,46,51)
InChIKeyNFEKQKUIEMESKK-UHFFFAOYSA-N
XLogP7.67
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.65
LogP ≤ 57.67
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-fluorophenyl)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-fluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide (CID 71155777) is 6-chloro-3-[3-[(4-chloro-2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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)ncn1Cc1ccc(Cl)cc1F.
What is the InChIKey of 6-chloro-3-[3-[(4-chloro-2-fluorophenyl)methyl]-5-phenylimidazol-4-yl]-N-[2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide?
The InChIKey is NFEKQKUIEMESKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34Cl2FN7O3/c40-26-9-8-25(30(42)19-26)21-48-23-44-35(24-5-2-1-3-6-24)37(48)34-29-11-10-27(41)20-32(29)45-36(34)39(51)46-31-7-4-14-43-38(31)47-15-12-28(13-16-47)49-17-18-52-22-33(49)50/h1-11,14,19-20,23,28,45H,12-13,15-18,21-22H2,(H,46,51).
What are the key properties of 6-chloro-3-[3-[(4-chloro-2-fluorophenyl)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-fluorophenyl)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 738.65 g/mol, XLogP of 7.67, 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-fluorophenyl)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 71155777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).