(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide

C27H27ClFN5O4S — CID 42628062

IUPAC(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESO=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1C(=O)NCC1CC1)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C27H27ClFN5O4S/c28-23-9-8-22(39-23)27(38)31-17-11-21(26(37)30-13-16-4-5-16)33(14-17)15-24(35)32-20-7-6-18(12-19(20)29)34-10-2-1-3-25(34)36/h1-3,6-10,12,16-17,21H,4-5,11,13-15H2,(H,30,37)(H,31,38)(H,32,35)/t17-,21+/m1/s1
InChIKeyLRFNMAKOTZSBFP-UTKZUKDTSA-N
MW572.06 g/mol
LogP3.03
Rot. Bonds9

About (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 42628062) has the molecular formula C27H27ClFN5O4S and a molecular weight of 572.06 g/mol. Its IUPAC name is (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide
PubChem CID42628062
Molecular FormulaC27H27ClFN5O4S
Molecular Weight572.06 g/mol
Exact Mass571.15
IUPAC Name(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESO=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1C(=O)NCC1CC1)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C27H27ClFN5O4S/c28-23-9-8-22(39-23)27(38)31-17-11-21(26(37)30-13-16-4-5-16)33(14-17)15-24(35)32-20-7-6-18(12-19(20)29)34-10-2-1-3-25(34)36/h1-3,6-10,12,16-17,21H,4-5,11,13-15H2,(H,30,37)(H,31,38)(H,32,35)/t17-,21+/m1/s1
InChIKeyLRFNMAKOTZSBFP-UTKZUKDTSA-N
XLogP3.03
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.06
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide (CID 42628062) is (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide is O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1C(=O)NCC1CC1)Nc1ccc(-n2ccccc2=O)cc1F.
What is the InChIKey of (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The InChIKey is LRFNMAKOTZSBFP-UTKZUKDTSA-N. The full InChI is InChI=1S/C27H27ClFN5O4S/c28-23-9-8-22(39-23)27(38)31-17-11-21(26(37)30-13-16-4-5-16)33(14-17)15-24(35)32-20-7-6-18(12-19(20)29)34-10-2-1-3-25(34)36/h1-3,6-10,12,16-17,21H,4-5,11,13-15H2,(H,30,37)(H,31,38)(H,32,35)/t17-,21+/m1/s1.
What are the key properties of (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 572.06 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-N-(cyclopropylmethyl)-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42628062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).