(2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide

C33H33ClF3N5O4 — CID 146729499

IUPAC(2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCC1C=CC=C(Cl)C1[C@@H](C(=O)NC1CC(F)(F)C1)N(C(=O)[C@@H]1CCC(=O)N1c1cc(C#N)ccn1)c1cc(F)cc(C(C)(C)O)c1
InChIInChI=1S/C33H33ClF3N5O4/c1-18-5-4-6-24(34)28(18)29(30(44)40-22-15-33(36,37)16-22)41(23-13-20(32(2,3)46)12-21(35)14-23)31(45)25-7-8-27(43)42(25)26-11-19(17-38)9-10-39-26/h4-6,9-14,18,22,25,28-29,46H,7-8,15-16H2,1-3H3,(H,40,44)/t18?,25-,28?,29-/m0/s1
InChIKeyRHDOKCLFBDFRJA-QYOFGGTCSA-N
MW656.11 g/mol
LogP5.08
Rot. Bonds8

About (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 146729499) has the molecular formula C33H33ClF3N5O4 and a molecular weight of 656.11 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID146729499
Molecular FormulaC33H33ClF3N5O4
Molecular Weight656.11 g/mol
Exact Mass655.22
IUPAC Name(2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCC1C=CC=C(Cl)C1[C@@H](C(=O)NC1CC(F)(F)C1)N(C(=O)[C@@H]1CCC(=O)N1c1cc(C#N)ccn1)c1cc(F)cc(C(C)(C)O)c1
InChIInChI=1S/C33H33ClF3N5O4/c1-18-5-4-6-24(34)28(18)29(30(44)40-22-15-33(36,37)16-22)41(23-13-20(32(2,3)46)12-21(35)14-23)31(45)25-7-8-27(43)42(25)26-11-19(17-38)9-10-39-26/h4-6,9-14,18,22,25,28-29,46H,7-8,15-16H2,1-3H3,(H,40,44)/t18?,25-,28?,29-/m0/s1
InChIKeyRHDOKCLFBDFRJA-QYOFGGTCSA-N
XLogP5.08
TPSA126.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.11
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide (CID 146729499) is (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide is CC1C=CC=C(Cl)C1[C@@H](C(=O)NC1CC(F)(F)C1)N(C(=O)[C@@H]1CCC(=O)N1c1cc(C#N)ccn1)c1cc(F)cc(C(C)(C)O)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is RHDOKCLFBDFRJA-QYOFGGTCSA-N. The full InChI is InChI=1S/C33H33ClF3N5O4/c1-18-5-4-6-24(34)28(18)29(30(44)40-22-15-33(36,37)16-22)41(23-13-20(32(2,3)46)12-21(35)14-23)31(45)25-7-8-27(43)42(25)26-11-19(17-38)9-10-39-26/h4-6,9-14,18,22,25,28-29,46H,7-8,15-16H2,1-3H3,(H,40,44)/t18?,25-,28?,29-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 656.11 g/mol, XLogP of 5.08, 8 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-chloro-6-methylcyclohexa-2,4-dien-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 146729499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).