(3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol

C34H34ClN7O2 — CID 155202213

IUPAC(3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
SMILESCC1(C)C(c2cccc(-c3nc4c(Cl)cc(CO)cn4n3)c2)=CC=CC1Nc1nccc2cc(CN3CC[C@@H](O)C3)cnc12
InChIInChI=1S/C34H34ClN7O2/c1-34(2)27(23-5-3-6-25(15-23)31-39-33-28(35)14-22(20-43)18-42(33)40-31)7-4-8-29(34)38-32-30-24(9-11-36-32)13-21(16-37-30)17-41-12-10-26(44)19-41/h3-9,11,13-16,18,26,29,43-44H,10,12,17,19-20H2,1-2H3,(H,36,38)/t26-,29?/m1/s1
InChIKeyFOQQLBVRSILCQB-QZWVJJBASA-N
MW608.15 g/mol
LogP5.51
Rot. Bonds7

About (3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol

(3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 155202213) has the molecular formula C34H34ClN7O2 and a molecular weight of 608.15 g/mol. Its IUPAC name is (3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
PubChem CID155202213
Molecular FormulaC34H34ClN7O2
Molecular Weight608.15 g/mol
Exact Mass607.25
IUPAC Name(3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
SMILESCC1(C)C(c2cccc(-c3nc4c(Cl)cc(CO)cn4n3)c2)=CC=CC1Nc1nccc2cc(CN3CC[C@@H](O)C3)cnc12
InChIInChI=1S/C34H34ClN7O2/c1-34(2)27(23-5-3-6-25(15-23)31-39-33-28(35)14-22(20-43)18-42(33)40-31)7-4-8-29(34)38-32-30-24(9-11-36-32)13-21(16-37-30)17-41-12-10-26(44)19-41/h3-9,11,13-16,18,26,29,43-44H,10,12,17,19-20H2,1-2H3,(H,36,38)/t26-,29?/m1/s1
InChIKeyFOQQLBVRSILCQB-QZWVJJBASA-N
XLogP5.51
TPSA111.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.15
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

(3R)-1-[[8-[[5-[3-[7-chloro-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 174983843
8-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 135146575
(3R)-1-[[7-cyano-2-[3-[5-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-6,6-dimethylcyclohexa-1,3-dien-1-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 156638336
(3R)-1-[[8-(2-methylanilino)-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 169284112
(3R)-1-[[8-chloro-2-(2,3-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methyl]pyrrolidin-3-ol
CID 170081037
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
5-(hydroxymethyl)-2-[2-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-3-methyl-4-pyridinyl]-1,3-benzoxazole-7-carbonitrile
CID 175146090
N-[3-[3-[[3-(azetidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-chlorophenyl]-2-chlorophenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 175711278
1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[[3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol
CID 170389412
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
3-[[7-chloro-2-[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]propanoic acid
CID 135147993
1-[[8-[3-[3-[[7-[(2-hydroxypropylamino)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
CID 135145762

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol (CID 155202213) is (3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol is CC1(C)C(c2cccc(-c3nc4c(Cl)cc(CO)cn4n3)c2)=CC=CC1Nc1nccc2cc(CN3CC[C@@H](O)C3)cnc12.
What is the InChIKey of (3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is FOQQLBVRSILCQB-QZWVJJBASA-N. The full InChI is InChI=1S/C34H34ClN7O2/c1-34(2)27(23-5-3-6-25(15-23)31-39-33-28(35)14-22(20-43)18-42(33)40-31)7-4-8-29(34)38-32-30-24(9-11-36-32)13-21(16-37-30)17-41-12-10-26(44)19-41/h3-9,11,13-16,18,26,29,43-44H,10,12,17,19-20H2,1-2H3,(H,36,38)/t26-,29?/m1/s1.
What are the key properties of (3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 608.15 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[8-[[5-[3-[8-chloro-6-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]amino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 155202213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).