4-[[(2S)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfanylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoic acid

C28H30ClFN4O4S — CID 139442526

IUPAC4-[[(2S)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfanylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCSN1CCC(C2C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)N(C(=O)c3ccc4c(c(Cl)cn4C)c3F)C2)CC1
InChIInChI=1S/C28H30ClFN4O4S/c1-32-15-21(29)24-22(32)8-7-20(25(24)30)27(36)34-14-18(16-9-11-33(39-2)12-10-16)13-23(34)26(35)31-19-5-3-17(4-6-19)28(37)38/h3-8,15-16,18,23H,9-14H2,1-2H3,(H,31,35)(H,37,38)/t18?,23-/m0/s1
InChIKeyJWJOKXOVNLUDCK-IMMUGOHXSA-N
MW573.09 g/mol
LogP5.13
Rot. Bonds6

About 4-[[(2S)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfanylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoic acid

4-[[(2S)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfanylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 139442526) has the molecular formula C28H30ClFN4O4S and a molecular weight of 573.09 g/mol. Its IUPAC name is 4-[[(2S)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfanylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfanylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID139442526
Molecular FormulaC28H30ClFN4O4S
Molecular Weight573.09 g/mol
Exact Mass572.17
IUPAC Name4-[[(2S)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfanylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCSN1CCC(C2C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)N(C(=O)c3ccc4c(c(Cl)cn4C)c3F)C2)CC1
InChIInChI=1S/C28H30ClFN4O4S/c1-32-15-21(29)24-22(32)8-7-20(25(24)30)27(36)34-14-18(16-9-11-33(39-2)12-10-16)13-23(34)26(35)31-19-5-3-17(4-6-19)28(37)38/h3-8,15-16,18,23H,9-14H2,1-2H3,(H,31,35)(H,37,38)/t18?,23-/m0/s1
InChIKeyJWJOKXOVNLUDCK-IMMUGOHXSA-N
XLogP5.13
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.09
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfanylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfanylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoic acid (CID 139442526) is 4-[[(2S)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfanylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfanylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfanylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoic acid is CSN1CCC(C2C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)N(C(=O)c3ccc4c(c(Cl)cn4C)c3F)C2)CC1.
What is the InChIKey of 4-[[(2S)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfanylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is JWJOKXOVNLUDCK-IMMUGOHXSA-N. The full InChI is InChI=1S/C28H30ClFN4O4S/c1-32-15-21(29)24-22(32)8-7-20(25(24)30)27(36)34-14-18(16-9-11-33(39-2)12-10-16)13-23(34)26(35)31-19-5-3-17(4-6-19)28(37)38/h3-8,15-16,18,23H,9-14H2,1-2H3,(H,31,35)(H,37,38)/t18?,23-/m0/s1.
What are the key properties of 4-[[(2S)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfanylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoic acid?
4-[[(2S)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfanylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 573.09 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-(3-chloro-4-fluoro-1-methylindole-5-carbonyl)-4-(1-methylsulfanylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 139442526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).