(3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid

C28H33F3N6O4 — CID 155104180

IUPAC(3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
SMILESCc1cc(N(C(=O)OC(C)(C)C)c2cc(N[C@H]3CCCN(C(=O)O)C3)nc3c(C4CC4)cnn23)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33F3N6O4/c1-16-10-18(28(29,30)31)12-20(11-16)36(26(40)41-27(2,3)4)23-13-22(33-19-6-5-9-35(15-19)25(38)39)34-24-21(17-7-8-17)14-32-37(23)24/h10-14,17,19H,5-9,15H2,1-4H3,(H,33,34)(H,38,39)/t19-/m0/s1
InChIKeyXTYLQSBVYSCLJR-IBGZPJMESA-N
MW574.60 g/mol
LogP6.56
Rot. Bonds5

About (3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid

(3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid (PubChem CID 155104180) has the molecular formula C28H33F3N6O4 and a molecular weight of 574.60 g/mol. Its IUPAC name is (3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
PubChem CID155104180
Molecular FormulaC28H33F3N6O4
Molecular Weight574.60 g/mol
Exact Mass574.25
IUPAC Name(3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
SMILESCc1cc(N(C(=O)OC(C)(C)C)c2cc(N[C@H]3CCCN(C(=O)O)C3)nc3c(C4CC4)cnn23)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33F3N6O4/c1-16-10-18(28(29,30)31)12-20(11-16)36(26(40)41-27(2,3)4)23-13-22(33-19-6-5-9-35(15-19)25(38)39)34-24-21(17-7-8-17)14-32-37(23)24/h10-14,17,19H,5-9,15H2,1-4H3,(H,33,34)(H,38,39)/t19-/m0/s1
InChIKeyXTYLQSBVYSCLJR-IBGZPJMESA-N
XLogP6.56
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate
CID 155693829
3-[[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
CID 155104322
3-[3-cyclobutyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid
CID 155104411
(3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid
CID 155104297
tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate
CID 155693808
tert-butyl N-(3-cyano-5-fluorophenyl)-N-[3-cyclobutyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 3-hydroxypiperidine-1-carboxylate
CID 155693839
tert-butyl N-[3-cyclobutyl-5-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate
CID 155121643
tert-butyl (3R)-3-[(6-chloro-5-cyclopropylpyridazin-3-yl)amino]piperidine-1-carboxylate
CID 168973467
tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(5-phenyl-2-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 166529575
3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 155121780
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid (CID 155104180) is (3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid is Cc1cc(N(C(=O)OC(C)(C)C)c2cc(N[C@H]3CCCN(C(=O)O)C3)nc3c(C4CC4)cnn23)cc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is XTYLQSBVYSCLJR-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33F3N6O4/c1-16-10-18(28(29,30)31)12-20(11-16)36(26(40)41-27(2,3)4)23-13-22(33-19-6-5-9-35(15-19)25(38)39)34-24-21(17-7-8-17)14-32-37(23)24/h10-14,17,19H,5-9,15H2,1-4H3,(H,33,34)(H,38,39)/t19-/m0/s1.
What are the key properties of (3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 574.60 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-cyclopropyl-7-[3-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 155104180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).