(3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid

C39H39ClN6O4 — CID 157356815

IUPAC(3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(Cc2nccc3cc(CN4CC[C@@H](C(=O)O)C4)cnc23)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1Cl
InChIInChI=1S/C39H39ClN6O4/c1-24-27(17-35-37-28(10-13-41-35)16-26(19-43-37)21-45-14-11-29(22-45)39(49)50)4-2-5-31(24)32-6-3-7-33(36(32)40)44-38(48)34-9-8-25(18-42-34)20-46-15-12-30(47)23-46/h2-10,13,16,18-19,29-30,47H,11-12,14-15,17,20-23H2,1H3,(H,44,48)(H,49,50)/t29-,30-/m1/s1
InChIKeyBIEJHYKNNFYGKC-LOYHVIPDSA-N
MW691.23 g/mol
LogP5.97
Rot. Bonds10

About (3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 157356815) has the molecular formula C39H39ClN6O4 and a molecular weight of 691.23 g/mol. Its IUPAC name is (3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID157356815
Molecular FormulaC39H39ClN6O4
Molecular Weight691.23 g/mol
Exact Mass690.27
IUPAC Name(3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(Cc2nccc3cc(CN4CC[C@@H](C(=O)O)C4)cnc23)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1Cl
InChIInChI=1S/C39H39ClN6O4/c1-24-27(17-35-37-28(10-13-41-35)16-26(19-43-37)21-45-14-11-29(22-45)39(49)50)4-2-5-31(24)32-6-3-7-33(36(32)40)44-38(48)34-9-8-25(18-42-34)20-46-15-12-30(47)23-46/h2-10,13,16,18-19,29-30,47H,11-12,14-15,17,20-23H2,1H3,(H,44,48)(H,49,50)/t29-,30-/m1/s1
InChIKeyBIEJHYKNNFYGKC-LOYHVIPDSA-N
XLogP5.97
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.23
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 135146332
8-[[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]methyl]-1,7-naphthyridine-3-carbaldehyde
CID 160618069
(3R)-1-[[4-[(E)-2-[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-fluorophenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 163979519
1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147837
(3R)-1-[[8-[(3-bromo-2-methylphenyl)methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 157120448
N-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide
CID 135146362
(3R)-1-[[8-[2-chloro-3-[3-[5-[2-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135146099
2-(dimethylamino)-1-[2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]ethanone
CID 158932429
(3R)-1-[[4-[(E)-2-[2-fluoro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-methylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 163459313
N-(3-bromo-2-chlorophenyl)-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide
CID 135156432
(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147787
1-[[8-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 135145756

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid (CID 157356815) is (3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(Cc2nccc3cc(CN4CC[C@@H](C(=O)O)C4)cnc23)cccc1-c1cccc(NC(=O)c2ccc(CN3CC[C@@H](O)C3)cn2)c1Cl.
What is the InChIKey of (3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BIEJHYKNNFYGKC-LOYHVIPDSA-N. The full InChI is InChI=1S/C39H39ClN6O4/c1-24-27(17-35-37-28(10-13-41-35)16-26(19-43-37)21-45-14-11-29(22-45)39(49)50)4-2-5-31(24)32-6-3-7-33(36(32)40)44-38(48)34-9-8-25(18-42-34)20-46-15-12-30(47)23-46/h2-10,13,16,18-19,29-30,47H,11-12,14-15,17,20-23H2,1H3,(H,44,48)(H,49,50)/t29-,30-/m1/s1.
What are the key properties of (3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 691.23 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[8-[[3-[2-chloro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 157356815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).