6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide

C21H16ClF2N7O3 — CID 154590823

IUPAC6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1NC(=O)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H16ClF2N7O3/c22-11-1-2-14-15(5-11)29-18(28-14)20(34)30-16-8-26-4-3-13(16)19(33)27-9-17(32)31-10-21(23,24)6-12(31)7-25/h1-5,8,12H,6,9-10H2,(H,27,33)(H,28,29)(H,30,34)
InChIKeyGHHJXMAUIRGRPC-UHFFFAOYSA-N
MW487.85 g/mol
LogP2.35
Rot. Bonds5

About 6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide

6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide (PubChem CID 154590823) has the molecular formula C21H16ClF2N7O3 and a molecular weight of 487.85 g/mol. Its IUPAC name is 6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide
PubChem CID154590823
Molecular FormulaC21H16ClF2N7O3
Molecular Weight487.85 g/mol
Exact Mass487.10
IUPAC Name6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1NC(=O)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H16ClF2N7O3/c22-11-1-2-14-15(5-11)29-18(28-14)20(34)30-16-8-26-4-3-13(16)19(33)27-9-17(32)31-10-21(23,24)6-12(31)7-25/h1-5,8,12H,6,9-10H2,(H,27,33)(H,28,29)(H,30,34)
InChIKeyGHHJXMAUIRGRPC-UHFFFAOYSA-N
XLogP2.35
TPSA143.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.85
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide with MolForge

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Related Compounds

3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide
CID 154976208
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(diethylamino)pyridine-4-carboxamide
CID 138683753
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2,6-difluorophenyl)pyridine-4-carboxamide
CID 138683833
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-hydroxycyclopropyl)pyridine-4-carboxamide
CID 138683834
3-[2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide
CID 151079095
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridine-4-carboxamide
CID 138683728
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(5-fluoronaphthalen-1-yl)pyridine-4-carboxamide
CID 152541938
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide
CID 151443823
3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
CID 154966335
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide
CID 152717066
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-ethylphenyl)pyridine-4-carboxamide
CID 138683926
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide
CID 138683792

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of 6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide (CID 154590823) is 6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1NC(=O)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is GHHJXMAUIRGRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N7O3/c22-11-1-2-14-15(5-11)29-18(28-14)20(34)30-16-8-26-4-3-13(16)19(33)27-9-17(32)31-10-21(23,24)6-12(31)7-25/h1-5,8,12H,6,9-10H2,(H,27,33)(H,28,29)(H,30,34).
What are the key properties of 6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide?
6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 487.85 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-3-pyridinyl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 154590823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).