(2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid

C41H45ClN6O4 — CID 168855395

IUPAC(2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CN3CCCC[C@H]3C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc3c(cn2)CN(C(C)C)CC3)c1Cl
InChIInChI=1S/C41H45ClN6O4/c1-24(2)47-17-15-27-18-35(43-20-28(27)22-47)39(49)46-34-11-7-9-31(38(34)42)30-8-6-10-33(25(30)3)45-40(50)36-19-32(26-13-14-26)29(21-44-36)23-48-16-5-4-12-37(48)41(51)52/h6-11,18-21,24,26,37H,4-5,12-17,22-23H2,1-3H3,(H,45,50)(H,46,49)(H,51,52)/t37-/m0/s1
InChIKeyCDLFITCSGDXUKJ-QNGWXLTQSA-N
MW721.30 g/mol
LogP7.69
Rot. Bonds10

About (2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 168855395) has the molecular formula C41H45ClN6O4 and a molecular weight of 721.30 g/mol. Its IUPAC name is (2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID168855395
Molecular FormulaC41H45ClN6O4
Molecular Weight721.30 g/mol
Exact Mass720.32
IUPAC Name(2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CN3CCCC[C@H]3C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc3c(cn2)CN(C(C)C)CC3)c1Cl
InChIInChI=1S/C41H45ClN6O4/c1-24(2)47-17-15-27-18-35(43-20-28(27)22-47)39(49)46-34-11-7-9-31(38(34)42)30-8-6-10-33(25(30)3)45-40(50)36-19-32(26-13-14-26)29(21-44-36)23-48-16-5-4-12-37(48)41(51)52/h6-11,18-21,24,26,37H,4-5,12-17,22-23H2,1-3H3,(H,45,50)(H,46,49)(H,51,52)/t37-/m0/s1
InChIKeyCDLFITCSGDXUKJ-QNGWXLTQSA-N
XLogP7.69
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.30
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[[6-[[2-chloro-3-[2-chloro-3-[[7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 166901397
(2S)-1-[[6-[[3-[3-[[7-[2-(4-carboxy-1-bicyclo[2.2.1]heptanyl)ethyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl]amino]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 168855363
N-[2-chloro-3-[2-chloro-3-[[4-cyclopropyl-5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-7-[(2R)-2-hydroxypropyl]-6,8-dihydro-5H-2,7-naphthyridine-3-carboxamide
CID 170046311
N-[2-chloro-3-[3-[[4-cyclopropyl-5-(piperidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-7-cyclopropyl-6,8-dihydro-5H-2,7-naphthyridine-3-carboxamide
CID 170266121
N-[2-chloro-3-[2-chloro-3-[[4-cyclopropyl-5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-7-(3-hydroxypropyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxamide
CID 166901398
(2S)-1-[[6-[[3-[3-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 167074787
(2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 166042067
4-cyclopropyl-N-[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide
CID 167074806
N-[2-chloro-3-[2-chloro-3-[[4-cyclopropyl-5-(piperidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]phenyl]-7-(3-hydroxypropyl)-6,8-dihydro-5H-2,7-naphthyridine-3-carboxamide
CID 170265453
(2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 135146329
1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 167006153
(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 159531216

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 168855395) is (2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid is Cc1c(NC(=O)c2cc(C3CC3)c(CN3CCCC[C@H]3C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc3c(cn2)CN(C(C)C)CC3)c1Cl.
What is the InChIKey of (2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is CDLFITCSGDXUKJ-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H45ClN6O4/c1-24(2)47-17-15-27-18-35(43-20-28(27)22-47)39(49)46-34-11-7-9-31(38(34)42)30-8-6-10-33(25(30)3)45-40(50)36-19-32(26-13-14-26)29(21-44-36)23-48-16-5-4-12-37(48)41(51)52/h6-11,18-21,24,26,37H,4-5,12-17,22-23H2,1-3H3,(H,45,50)(H,46,49)(H,51,52)/t37-/m0/s1.
What are the key properties of (2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 721.30 g/mol, XLogP of 7.69, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 168855395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).