1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid

C31H36N8O4 — CID 129103393

IUPAC1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESC[C@H]1CCN(c2ccc(Cn3cc(C(=O)OCC4CN(c5ccc(Cn6cc(C(=O)O)cn6)cn5)C[C@H]4C)cn3)cn2)C1
InChIInChI=1S/C31H36N8O4/c1-21-7-8-36(13-21)28-5-3-23(9-32-28)16-39-19-26(12-35-39)31(42)43-20-27-17-37(14-22(27)2)29-6-4-24(10-33-29)15-38-18-25(11-34-38)30(40)41/h3-6,9-12,18-19,21-22,27H,7-8,13-17,20H2,1-2H3,(H,40,41)/t21-,22+,27?/m0/s1
InChIKeyWTQDQRGXPAYMJP-QNWUEUMSSA-N
MW584.68 g/mol
LogP3.44
Rot. Bonds10

About 1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid

1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 129103393) has the molecular formula C31H36N8O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
PubChem CID129103393
Molecular FormulaC31H36N8O4
Molecular Weight584.68 g/mol
Exact Mass584.29
IUPAC Name1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESC[C@H]1CCN(c2ccc(Cn3cc(C(=O)OCC4CN(c5ccc(Cn6cc(C(=O)O)cn6)cn5)C[C@H]4C)cn3)cn2)C1
InChIInChI=1S/C31H36N8O4/c1-21-7-8-36(13-21)28-5-3-23(9-32-28)16-39-19-26(12-35-39)31(42)43-20-27-17-37(14-22(27)2)29-6-4-24(10-33-29)15-38-18-25(11-34-38)30(40)41/h3-6,9-12,18-19,21-22,27H,7-8,13-17,20H2,1-2H3,(H,40,41)/t21-,22+,27?/m0/s1
InChIKeyWTQDQRGXPAYMJP-QNWUEUMSSA-N
XLogP3.44
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
CID 129097296
methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 129078741
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
(2,2,2-trifluoroacetyl) 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 162467044
ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]methyl]pyrazole-4-carboxylate
CID 129078754
ethyl 1-[[4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]methyl]pyrazole-4-carboxylate
CID 129097196
6-[(3R,4R)-4-hydroxy-3-methylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 129445649
1-[[2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
CID 175835146
(1-benzylpyrazol-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763357
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-cyclopropyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 156826518
1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 175889166
6-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129371025

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (CID 129103393) is 1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is C[C@H]1CCN(c2ccc(Cn3cc(C(=O)OCC4CN(c5ccc(Cn6cc(C(=O)O)cn6)cn5)C[C@H]4C)cn3)cn2)C1.
What is the InChIKey of 1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is WTQDQRGXPAYMJP-QNWUEUMSSA-N. The full InChI is InChI=1S/C31H36N8O4/c1-21-7-8-36(13-21)28-5-3-23(9-32-28)16-39-19-26(12-35-39)31(42)43-20-27-17-37(14-22(27)2)29-6-4-24(10-33-29)15-38-18-25(11-34-38)30(40)41/h3-6,9-12,18-19,21-22,27H,7-8,13-17,20H2,1-2H3,(H,40,41)/t21-,22+,27?/m0/s1.
What are the key properties of 1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?
1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 584.68 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(3S)-3-methyl-4-[[1-[[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carbonyl]oxymethyl]pyrrolidin-1-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 129103393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).