(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide

C30H24ClF2N7O3 — CID 71657453

IUPAC(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2ccc3[nH]ncc3c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C30H24ClF2N7O3/c31-22-4-2-1-3-21(22)27(28(42)37-19-13-30(32,33)14-19)39(20-5-6-23-18(12-20)16-36-38-23)29(43)24-7-8-26(41)40(24)25-11-17(15-34)9-10-35-25/h1-6,9-12,16,19,24,27H,7-8,13-14H2,(H,36,38)(H,37,42)/t24-,27-/m0/s1
InChIKeyMMGNTQLURSXJMR-IGKIAQTJSA-N
MW604.02 g/mol
LogP4.67
Rot. Bonds7

About (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 71657453) has the molecular formula C30H24ClF2N7O3 and a molecular weight of 604.02 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide
PubChem CID71657453
Molecular FormulaC30H24ClF2N7O3
Molecular Weight604.02 g/mol
Exact Mass603.16
IUPAC Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2ccc3[nH]ncc3c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C30H24ClF2N7O3/c31-22-4-2-1-3-21(22)27(28(42)37-19-13-30(32,33)14-19)39(20-5-6-23-18(12-20)16-36-38-23)29(43)24-7-8-26(41)40(24)25-11-17(15-34)9-10-35-25/h1-6,9-12,16,19,24,27H,7-8,13-14H2,(H,36,38)(H,37,42)/t24-,27-/m0/s1
InChIKeyMMGNTQLURSXJMR-IGKIAQTJSA-N
XLogP4.67
TPSA135.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.02
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide (CID 71657453) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2ccc3[nH]ncc3c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is MMGNTQLURSXJMR-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H24ClF2N7O3/c31-22-4-2-1-3-21(22)27(28(42)37-19-13-30(32,33)14-19)39(20-5-6-23-18(12-20)16-36-38-23)29(43)24-7-8-26(41)40(24)25-11-17(15-34)9-10-35-25/h1-6,9-12,16,19,24,27H,7-8,13-14H2,(H,36,38)(H,37,42)/t24-,27-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 604.02 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(1H-indazol-5-yl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 71657453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).