4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid

C30H34FN5O6 — CID 142504208

IUPAC4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid
SMILESCC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(C(=O)O)cc4)CCCCC3)ccc21
InChIInChI=1S/C30H34FN5O6/c1-29(2,3)42-28(41)36-22-11-12-24(33-21(22)16-32-36)34-25(37)23-15-20(31)17-35(23)27(40)30(13-5-4-6-14-30)19-9-7-18(8-10-19)26(38)39/h7-12,16,20,23H,4-6,13-15,17H2,1-3H3,(H,38,39)(H,33,34,37)/t20-,23-/m1/s1
InChIKeyFJPHDCUYQNXDLY-NFBKMPQASA-N
MW579.63 g/mol
LogP4.69
Rot. Bonds5

About 4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid

4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid (PubChem CID 142504208) has the molecular formula C30H34FN5O6 and a molecular weight of 579.63 g/mol. Its IUPAC name is 4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid
PubChem CID142504208
Molecular FormulaC30H34FN5O6
Molecular Weight579.63 g/mol
Exact Mass579.25
IUPAC Name4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid
SMILESCC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(C(=O)O)cc4)CCCCC3)ccc21
InChIInChI=1S/C30H34FN5O6/c1-29(2,3)42-28(41)36-22-11-12-24(33-21(22)16-32-36)34-25(37)23-15-20(31)17-35(23)27(40)30(13-5-4-6-14-30)19-9-7-18(8-10-19)26(38)39/h7-12,16,20,23H,4-6,13-15,17H2,1-3H3,(H,38,39)(H,33,34,37)/t20-,23-/m1/s1
InChIKeyFJPHDCUYQNXDLY-NFBKMPQASA-N
XLogP4.69
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid with MolForge

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Related Compounds

4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
CID 132471857
4-[6-(Dimethylamino)-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)-2-pyridinyl]benzoic acid
CID 56948370
3-Fluoro-4-[6-[6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid
CID 145968637
2-Fluoro-4-[6-[6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid
CID 145971039
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-(hydroxymethyl)benzamide
CID 118537126
2-fluoro-N-[1-(2-hydroxypropan-2-yl)-6-phenylimidazo[1,5-a]pyridin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609268
N-[3-(2-hydroxypropan-2-yl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609283
(2R,4R)-4-fluoro-1-[1-(4-hydroxyphenyl)cyclohexanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 142503983
Ep300/CREBBP-IN-3
CID 142504215
1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid
CID 86279238
4-[6-(6-Acetamidoindazol-1-yl)pyrazin-2-yl]benzoic acid
CID 177659359

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid?
The IUPAC name of 4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid (CID 142504208) is 4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid.
What is the SMILES notation for 4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid?
The canonical SMILES for 4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid is CC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3C(=O)C3(c4ccc(C(=O)O)cc4)CCCCC3)ccc21.
What is the InChIKey of 4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid?
The InChIKey is FJPHDCUYQNXDLY-NFBKMPQASA-N. The full InChI is InChI=1S/C30H34FN5O6/c1-29(2,3)42-28(41)36-22-11-12-24(33-21(22)16-32-36)34-25(37)23-15-20(31)17-35(23)27(40)30(13-5-4-6-14-30)19-9-7-18(8-10-19)26(38)39/h7-12,16,20,23H,4-6,13-15,17H2,1-3H3,(H,38,39)(H,33,34,37)/t20-,23-/m1/s1.
What are the key properties of 4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid?
4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid has a molecular weight of 579.63 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2R,4R)-4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-b]pyridin-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]benzoic acid is sourced from PubChem (CID 142504208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).