N-[(2S)-2-[(5S)-5-carbamoyl-1-(2-chloro-3-fluorophenyl)-5-methyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-cyclopropyl-2-hydroxyethyl]-8-chloro-3-methylquinoline-6-carboxamide

C32H29Cl2FN4O3 — CID 169240979

IUPACN-[(2S)-2-[(5S)-5-carbamoyl-1-(2-chloro-3-fluorophenyl)-5-methyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-cyclopropyl-2-hydroxyethyl]-8-chloro-3-methylquinoline-6-carboxamide
SMILESCc1cnc2c(Cl)cc(C(=O)NC[C@](O)(c3cc4c(c(-c5cccc(F)c5Cl)n3)CC[C@]4(C)C(N)=O)C3CC3)cc2c1
InChIInChI=1S/C32H29Cl2FN4O3/c1-16-10-17-11-18(12-23(33)27(17)37-14-16)29(40)38-15-32(42,19-6-7-19)25-13-22-20(8-9-31(22,2)30(36)41)28(39-25)21-4-3-5-24(35)26(21)34/h3-5,10-14,19,42H,6-9,15H2,1-2H3,(H2,36,41)(H,38,40)/t31-,32+/m0/s1
InChIKeyNBTKAUHKWNQOHN-AJQTZOPKSA-N
MW607.51 g/mol
LogP5.77
Rot. Bonds7

About N-[(2S)-2-[(5S)-5-carbamoyl-1-(2-chloro-3-fluorophenyl)-5-methyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-cyclopropyl-2-hydroxyethyl]-8-chloro-3-methylquinoline-6-carboxamide

N-[(2S)-2-[(5S)-5-carbamoyl-1-(2-chloro-3-fluorophenyl)-5-methyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-cyclopropyl-2-hydroxyethyl]-8-chloro-3-methylquinoline-6-carboxamide (PubChem CID 169240979) has the molecular formula C32H29Cl2FN4O3 and a molecular weight of 607.51 g/mol. Its IUPAC name is N-[(2S)-2-[(5S)-5-carbamoyl-1-(2-chloro-3-fluorophenyl)-5-methyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-cyclopropyl-2-hydroxyethyl]-8-chloro-3-methylquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(5S)-5-carbamoyl-1-(2-chloro-3-fluorophenyl)-5-methyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-cyclopropyl-2-hydroxyethyl]-8-chloro-3-methylquinoline-6-carboxamide
PubChem CID169240979
Molecular FormulaC32H29Cl2FN4O3
Molecular Weight607.51 g/mol
Exact Mass606.16
IUPAC NameN-[(2S)-2-[(5S)-5-carbamoyl-1-(2-chloro-3-fluorophenyl)-5-methyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-cyclopropyl-2-hydroxyethyl]-8-chloro-3-methylquinoline-6-carboxamide
SMILESCc1cnc2c(Cl)cc(C(=O)NC[C@](O)(c3cc4c(c(-c5cccc(F)c5Cl)n3)CC[C@]4(C)C(N)=O)C3CC3)cc2c1
InChIInChI=1S/C32H29Cl2FN4O3/c1-16-10-17-11-18(12-23(33)27(17)37-14-16)29(40)38-15-32(42,19-6-7-19)25-13-22-20(8-9-31(22,2)30(36)41)28(39-25)21-4-3-5-24(35)26(21)34/h3-5,10-14,19,42H,6-9,15H2,1-2H3,(H2,36,41)(H,38,40)/t31-,32+/m0/s1
InChIKeyNBTKAUHKWNQOHN-AJQTZOPKSA-N
XLogP5.77
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.51
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(5S)-5-carbamoyl-1-(2-chloro-3-fluorophenyl)-5-methyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-cyclopropyl-2-hydroxyethyl]-8-chloro-3-methylquinoline-6-carboxamide?
The IUPAC name of N-[(2S)-2-[(5S)-5-carbamoyl-1-(2-chloro-3-fluorophenyl)-5-methyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-cyclopropyl-2-hydroxyethyl]-8-chloro-3-methylquinoline-6-carboxamide (CID 169240979) is N-[(2S)-2-[(5S)-5-carbamoyl-1-(2-chloro-3-fluorophenyl)-5-methyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-cyclopropyl-2-hydroxyethyl]-8-chloro-3-methylquinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(5S)-5-carbamoyl-1-(2-chloro-3-fluorophenyl)-5-methyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-cyclopropyl-2-hydroxyethyl]-8-chloro-3-methylquinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-2-[(5S)-5-carbamoyl-1-(2-chloro-3-fluorophenyl)-5-methyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-cyclopropyl-2-hydroxyethyl]-8-chloro-3-methylquinoline-6-carboxamide is Cc1cnc2c(Cl)cc(C(=O)NC[C@](O)(c3cc4c(c(-c5cccc(F)c5Cl)n3)CC[C@]4(C)C(N)=O)C3CC3)cc2c1.
What is the InChIKey of N-[(2S)-2-[(5S)-5-carbamoyl-1-(2-chloro-3-fluorophenyl)-5-methyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-cyclopropyl-2-hydroxyethyl]-8-chloro-3-methylquinoline-6-carboxamide?
The InChIKey is NBTKAUHKWNQOHN-AJQTZOPKSA-N. The full InChI is InChI=1S/C32H29Cl2FN4O3/c1-16-10-17-11-18(12-23(33)27(17)37-14-16)29(40)38-15-32(42,19-6-7-19)25-13-22-20(8-9-31(22,2)30(36)41)28(39-25)21-4-3-5-24(35)26(21)34/h3-5,10-14,19,42H,6-9,15H2,1-2H3,(H2,36,41)(H,38,40)/t31-,32+/m0/s1.
What are the key properties of N-[(2S)-2-[(5S)-5-carbamoyl-1-(2-chloro-3-fluorophenyl)-5-methyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-cyclopropyl-2-hydroxyethyl]-8-chloro-3-methylquinoline-6-carboxamide?
N-[(2S)-2-[(5S)-5-carbamoyl-1-(2-chloro-3-fluorophenyl)-5-methyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-cyclopropyl-2-hydroxyethyl]-8-chloro-3-methylquinoline-6-carboxamide has a molecular weight of 607.51 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(5S)-5-carbamoyl-1-(2-chloro-3-fluorophenyl)-5-methyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]-2-cyclopropyl-2-hydroxyethyl]-8-chloro-3-methylquinoline-6-carboxamide is sourced from PubChem (CID 169240979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).