2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid

C30H30F3N5O4 — CID 159410843

IUPAC2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid
SMILESCO[C@H]1CN(C(=O)c2cc3nc(-c4cc(F)c(C)c(F)c4)cc(N(C)c4c(C)cccc4F)n3n2)CC[C@H]1CC(=O)O
InChIInChI=1S/C30H30F3N5O4/c1-16-6-5-7-20(31)29(16)36(3)27-14-23(19-10-21(32)17(2)22(33)11-19)34-26-13-24(35-38(26)27)30(41)37-9-8-18(12-28(39)40)25(15-37)42-4/h5-7,10-11,13-14,18,25H,8-9,12,15H2,1-4H3,(H,39,40)/t18-,25-/m0/s1
InChIKeyLOOCZGQHLUMBPZ-BVZFJXPGSA-N
MW581.60 g/mol
LogP5.15
Rot. Bonds7

About 2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid

2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid (PubChem CID 159410843) has the molecular formula C30H30F3N5O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid
PubChem CID159410843
Molecular FormulaC30H30F3N5O4
Molecular Weight581.60 g/mol
Exact Mass581.22
IUPAC Name2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid
SMILESCO[C@H]1CN(C(=O)c2cc3nc(-c4cc(F)c(C)c(F)c4)cc(N(C)c4c(C)cccc4F)n3n2)CC[C@H]1CC(=O)O
InChIInChI=1S/C30H30F3N5O4/c1-16-6-5-7-20(31)29(16)36(3)27-14-23(19-10-21(32)17(2)22(33)11-19)34-26-13-24(35-38(26)27)30(41)37-9-8-18(12-28(39)40)25(15-37)42-4/h5-7,10-11,13-14,18,25H,8-9,12,15H2,1-4H3,(H,39,40)/t18-,25-/m0/s1
InChIKeyLOOCZGQHLUMBPZ-BVZFJXPGSA-N
XLogP5.15
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid
CID 134280552
2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane
CID 159420553
2-[(3R,4S)-1-[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-fluoropiperidin-4-yl]acetic acid triiodide
CID 161284335
[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 134320514
[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 134320702
ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 142297765
ethyl 5-chloro-7-(2-methoxy-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-methoxy-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 7-(2-methoxy-N,6-dimethylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;7-(2-methoxy-N,6-dimethylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 160731163
methyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate
CID 134294321
ethyl 5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 134280577
(4-hydroxypiperidin-1-yl)-(7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 143022801
2-[(1R,5S)-3-[5-(4-chloro-3,5-difluorophenyl)-7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid;triiodovanadium
CID 158587315
[7-(dimethylamino)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 135300332

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid (CID 159410843) is 2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid is CO[C@H]1CN(C(=O)c2cc3nc(-c4cc(F)c(C)c(F)c4)cc(N(C)c4c(C)cccc4F)n3n2)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid?
The InChIKey is LOOCZGQHLUMBPZ-BVZFJXPGSA-N. The full InChI is InChI=1S/C30H30F3N5O4/c1-16-6-5-7-20(31)29(16)36(3)27-14-23(19-10-21(32)17(2)22(33)11-19)34-26-13-24(35-38(26)27)30(41)37-9-8-18(12-28(39)40)25(15-37)42-4/h5-7,10-11,13-14,18,25H,8-9,12,15H2,1-4H3,(H,39,40)/t18-,25-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid?
2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid has a molecular weight of 581.60 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid is sourced from PubChem (CID 159410843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).