(2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid

C37H35Cl2FN6O3 — CID 166901159

IUPAC(2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid
SMILESCC(C)N1CCc2cc(/C(F)=C/c3cccc(-c4cccc(Nc5nccc6cc(CN[C@H](CO)C(=O)O)cnc56)c4Cl)c3Cl)ncc2C1
InChIInChI=1S/C37H35Cl2FN6O3/c1-21(2)46-12-10-23-15-31(43-18-26(23)19-46)29(40)14-24-5-3-6-27(33(24)38)28-7-4-8-30(34(28)39)45-36-35-25(9-11-41-36)13-22(17-44-35)16-42-32(20-47)37(48)49/h3-9,11,13-15,17-18,21,32,42,47H,10,12,16,19-20H2,1-2H3,(H,41,45)(H,48,49)/b29-14-/t32-/m1/s1
InChIKeySJNMXSGMCYNUJF-VGJXQAPYSA-N
MW701.63 g/mol
LogP7.51
Rot. Bonds11

About (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid

(2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid (PubChem CID 166901159) has the molecular formula C37H35Cl2FN6O3 and a molecular weight of 701.63 g/mol. Its IUPAC name is (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid
PubChem CID166901159
Molecular FormulaC37H35Cl2FN6O3
Molecular Weight701.63 g/mol
Exact Mass700.21
IUPAC Name(2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid
SMILESCC(C)N1CCc2cc(/C(F)=C/c3cccc(-c4cccc(Nc5nccc6cc(CN[C@H](CO)C(=O)O)cnc56)c4Cl)c3Cl)ncc2C1
InChIInChI=1S/C37H35Cl2FN6O3/c1-21(2)46-12-10-23-15-31(43-18-26(23)19-46)29(40)14-24-5-3-6-27(33(24)38)28-7-4-8-30(34(28)39)45-36-35-25(9-11-41-36)13-22(17-44-35)16-42-32(20-47)37(48)49/h3-9,11,13-15,17-18,21,32,42,47H,10,12,16,19-20H2,1-2H3,(H,41,45)(H,48,49)/b29-14-/t32-/m1/s1
InChIKeySJNMXSGMCYNUJF-VGJXQAPYSA-N
XLogP7.51
TPSA123.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.63
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-chloro-3-[2-chloro-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-amine
CID 135174096
N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide
CID 135146181
4-[8-[3-[3-[[3-[(1-carboxyethylamino)methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]-2-methylbutanoic acid
CID 161102306
methyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate
CID 135145864
(2S)-2-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-6-yl]methylamino]-3-hydroxypropanoic acid
CID 166627646
3-(ethylaminomethyl)-N-(2-methyl-3-phenylphenyl)-1,7-naphthyridin-8-amine
CID 146304542
(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
methyl 1-[[8-[2-chloro-3-[2-chloro-3-[(5-formyl-2-hydroxy-1-methyl-2H-pyridine-3-carbonyl)amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate
CID 135174019
2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid
CID 139573258
N-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide
CID 135174046
N-[2-chloro-3-[2-chloro-3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide
CID 135146005
N-[2-chloro-3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide
CID 135146007

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid (CID 166901159) is (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid is CC(C)N1CCc2cc(/C(F)=C/c3cccc(-c4cccc(Nc5nccc6cc(CN[C@H](CO)C(=O)O)cnc56)c4Cl)c3Cl)ncc2C1.
What is the InChIKey of (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is SJNMXSGMCYNUJF-VGJXQAPYSA-N. The full InChI is InChI=1S/C37H35Cl2FN6O3/c1-21(2)46-12-10-23-15-31(43-18-26(23)19-46)29(40)14-24-5-3-6-27(33(24)38)28-7-4-8-30(34(28)39)45-36-35-25(9-11-41-36)13-22(17-44-35)16-42-32(20-47)37(48)49/h3-9,11,13-15,17-18,21,32,42,47H,10,12,16,19-20H2,1-2H3,(H,41,45)(H,48,49)/b29-14-/t32-/m1/s1.
What are the key properties of (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid?
(2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 701.63 g/mol, XLogP of 7.51, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[8-[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-3-yl)ethenyl]phenyl]anilino]-1,7-naphthyridin-3-yl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166901159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).