(2S)-2-[[[6-(6-carbamoyl-2-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylic acid

C30H28FN5O4 — CID 137443608

IUPAC(2S)-2-[[[6-(6-carbamoyl-2-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc(C(N)=O)n4)cc3c2C(=O)N(C)C[C@@H]2CCCN2C(=O)O)c1
InChIInChI=1S/C30H28FN5O4/c1-17-11-19(13-20(31)12-17)23-15-33-25-9-8-18(24-6-3-7-26(34-24)28(32)37)14-22(25)27(23)29(38)35(2)16-21-5-4-10-36(21)30(39)40/h3,6-9,11-15,21H,4-5,10,16H2,1-2H3,(H2,32,37)(H,39,40)/t21-/m0/s1
InChIKeyAZMFAHVLOYQMIN-NRFANRHFSA-N
MW541.58 g/mol
LogP4.72
Rot. Bonds6

About (2S)-2-[[[6-(6-carbamoyl-2-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[[6-(6-carbamoyl-2-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 137443608) has the molecular formula C30H28FN5O4 and a molecular weight of 541.58 g/mol. Its IUPAC name is (2S)-2-[[[6-(6-carbamoyl-2-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[[6-(6-carbamoyl-2-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID137443608
Molecular FormulaC30H28FN5O4
Molecular Weight541.58 g/mol
Exact Mass541.21
IUPAC Name(2S)-2-[[[6-(6-carbamoyl-2-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc(C(N)=O)n4)cc3c2C(=O)N(C)C[C@@H]2CCCN2C(=O)O)c1
InChIInChI=1S/C30H28FN5O4/c1-17-11-19(13-20(31)12-17)23-15-33-25-9-8-18(24-6-3-7-26(34-24)28(32)37)14-22(25)27(23)29(38)35(2)16-21-5-4-10-36(21)30(39)40/h3,6-9,11-15,21H,4-5,10,16H2,1-2H3,(H2,32,37)(H,39,40)/t21-/m0/s1
InChIKeyAZMFAHVLOYQMIN-NRFANRHFSA-N
XLogP4.72
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[6-(6-carbamoyl-2-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[[6-(6-carbamoyl-2-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylic acid (CID 137443608) is (2S)-2-[[[6-(6-carbamoyl-2-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[[6-(6-carbamoyl-2-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[[6-(6-carbamoyl-2-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylic acid is Cc1cc(F)cc(-c2cnc3ccc(-c4cccc(C(N)=O)n4)cc3c2C(=O)N(C)C[C@@H]2CCCN2C(=O)O)c1.
What is the InChIKey of (2S)-2-[[[6-(6-carbamoyl-2-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is AZMFAHVLOYQMIN-NRFANRHFSA-N. The full InChI is InChI=1S/C30H28FN5O4/c1-17-11-19(13-20(31)12-17)23-15-33-25-9-8-18(24-6-3-7-26(34-24)28(32)37)14-22(25)27(23)29(38)35(2)16-21-5-4-10-36(21)30(39)40/h3,6-9,11-15,21H,4-5,10,16H2,1-2H3,(H2,32,37)(H,39,40)/t21-/m0/s1.
What are the key properties of (2S)-2-[[[6-(6-carbamoyl-2-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[[6-(6-carbamoyl-2-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 541.58 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[6-(6-carbamoyl-2-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137443608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).