(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

C38H38ClN7O4S — CID 135146099

IUPAC(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
SMILESCc1c(-c2nc3c(s2)CN(C(=O)CN2CC[C@H](O)C2)C3)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](C(=O)O)C4)cnc23)c1Cl
InChIInChI=1S/C38H38ClN7O4S/c1-22-27(4-2-5-28(22)37-43-31-19-46(20-32(31)51-37)33(48)21-45-13-10-26(47)18-45)29-6-3-7-30(34(29)39)42-36-35-24(8-11-40-36)14-23(15-41-35)16-44-12-9-25(17-44)38(49)50/h2-8,11,14-15,25-26,47H,9-10,12-13,16-21H2,1H3,(H,40,42)(H,49,50)/t25-,26+/m1/s1
InChIKeyPSSLQQRSVXIEFF-FTJBHMTQSA-N
MW724.29 g/mol
LogP5.94
Rot. Bonds9

About (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

(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 (PubChem CID 135146099) has the molecular formula C38H38ClN7O4S and a molecular weight of 724.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135146099
Molecular FormulaC38H38ClN7O4S
Molecular Weight724.29 g/mol
Exact Mass723.24
IUPAC Name(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
SMILESCc1c(-c2nc3c(s2)CN(C(=O)CN2CC[C@H](O)C2)C3)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](C(=O)O)C4)cnc23)c1Cl
InChIInChI=1S/C38H38ClN7O4S/c1-22-27(4-2-5-28(22)37-43-31-19-46(20-32(31)51-37)33(48)21-45-13-10-26(47)18-45)29-6-3-7-30(34(29)39)42-36-35-24(8-11-40-36)14-23(15-41-35)16-44-12-9-25(17-44)38(49)50/h2-8,11,14-15,25-26,47H,9-10,12-13,16-21H2,1H3,(H,40,42)(H,49,50)/t25-,26+/m1/s1
InChIKeyPSSLQQRSVXIEFF-FTJBHMTQSA-N
XLogP5.94
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.29
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(dimethylamino)-1-[2-[2-methyl-3-[2-methyl-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]ethanone
CID 175711284
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
1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 135146000
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
(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
(3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-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;dihydrobromide
CID 155794534
(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
1-[2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(3-hydroxypyrrolidin-1-yl)ethanone
CID 135146773
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
methyl 1-[[8-[3-(3-amino-2-chlorophenyl)-2-chloroanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate
CID 135145864
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(-c2nc3c(s2)CN(C(=O)CN2CC[C@H](O)C2)C3)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](C(=O)O)C4)cnc23)c1Cl.
What is the InChIKey of (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?
The InChIKey is PSSLQQRSVXIEFF-FTJBHMTQSA-N. The full InChI is InChI=1S/C38H38ClN7O4S/c1-22-27(4-2-5-28(22)37-43-31-19-46(20-32(31)51-37)33(48)21-45-13-10-26(47)18-45)29-6-3-7-30(34(29)39)42-36-35-24(8-11-40-36)14-23(15-41-35)16-44-12-9-25(17-44)38(49)50/h2-8,11,14-15,25-26,47H,9-10,12-13,16-21H2,1H3,(H,40,42)(H,49,50)/t25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 724.29 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135146099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).