(2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid

C43H48FN5O4 — CID 175404267

IUPAC(2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(/C(F)=C/C2(Nc3nccc4cc(CN5CCCC[C@H]5C(=O)O)cnc34)C=CC=C(c3ccccc3C)C2C)ccc1CN1CC[C@@H](O)C1
InChIInChI=1S/C43H48FN5O4/c1-28-9-4-5-10-35(28)36-11-8-17-43(29(36)2,23-37(44)31-13-14-33(39(22-31)53-3)26-48-20-16-34(50)27-48)47-41-40-32(15-18-45-41)21-30(24-46-40)25-49-19-7-6-12-38(49)42(51)52/h4-5,8-11,13-15,17-18,21-24,29,34,38,50H,6-7,12,16,19-20,25-27H2,1-3H3,(H,45,47)(H,51,52)/b37-23-/t29?,34-,38+,43?/m1/s1
InChIKeyRXMSYDVWQKKWQX-PKFZKGSISA-N
MW717.89 g/mol
LogP7.40
Rot. Bonds11

About (2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 175404267) has the molecular formula C43H48FN5O4 and a molecular weight of 717.89 g/mol. Its IUPAC name is (2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
PubChem CID175404267
Molecular FormulaC43H48FN5O4
Molecular Weight717.89 g/mol
Exact Mass717.37
IUPAC Name(2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(/C(F)=C/C2(Nc3nccc4cc(CN5CCCC[C@H]5C(=O)O)cnc34)C=CC=C(c3ccccc3C)C2C)ccc1CN1CC[C@@H](O)C1
InChIInChI=1S/C43H48FN5O4/c1-28-9-4-5-10-35(28)36-11-8-17-43(29(36)2,23-37(44)31-13-14-33(39(22-31)53-3)26-48-20-16-34(50)27-48)47-41-40-32(15-18-45-41)21-30(24-46-40)25-49-19-7-6-12-38(49)42(51)52/h4-5,8-11,13-15,17-18,21-24,29,34,38,50H,6-7,12,16,19-20,25-27H2,1-3H3,(H,45,47)(H,51,52)/b37-23-/t29?,34-,38+,43?/m1/s1
InChIKeyRXMSYDVWQKKWQX-PKFZKGSISA-N
XLogP7.40
TPSA111.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.89
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

2-[[4-[(Z)-1-fluoro-2-[1-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(methoxymethyl)pyridine-2-carbonyl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
CID 175404286
(3S)-1-[[7-chloro-2-[1-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 175566901
2-[1-[[8-[[6-methyl-5-(2-methylphenyl)-1-(3-morpholin-4-ylpropanoylamino)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid
CID 175603178
3-[[7-cyano-2-[(6R)-1-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylpropanoic acid
CID 175429537
(2S)-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]piperidine-2-carboxylic acid
CID 135148064
N-[6-chloro-1-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-3-[(3-fluoroazetidin-1-yl)methyl]-1,7-naphthyridin-8-amine
CID 175273731
(3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol
CID 175877819
(3R)-1-[[8-(2-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 169284112
N-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine
CID 146301222
(3R)-1-[[7-cyano-2-[6-methyl-5-(2-methylphenyl)-1-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 175566967
1-[[8-[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid
CID 146304467
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 (2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid (CID 175404267) is (2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid is COc1cc(/C(F)=C/C2(Nc3nccc4cc(CN5CCCC[C@H]5C(=O)O)cnc34)C=CC=C(c3ccccc3C)C2C)ccc1CN1CC[C@@H](O)C1.
What is the InChIKey of (2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is RXMSYDVWQKKWQX-PKFZKGSISA-N. The full InChI is InChI=1S/C43H48FN5O4/c1-28-9-4-5-10-35(28)36-11-8-17-43(29(36)2,23-37(44)31-13-14-33(39(22-31)53-3)26-48-20-16-34(50)27-48)47-41-40-32(15-18-45-41)21-30(24-46-40)25-49-19-7-6-12-38(49)42(51)52/h4-5,8-11,13-15,17-18,21-24,29,34,38,50H,6-7,12,16,19-20,25-27H2,1-3H3,(H,45,47)(H,51,52)/b37-23-/t29?,34-,38+,43?/m1/s1.
What are the key properties of (2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 717.89 g/mol, XLogP of 7.40, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[8-[[1-[(Z)-2-fluoro-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-methoxyphenyl]ethenyl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175404267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).