(4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate

C29H27F6N7O3 — CID 87310454

IUPAC(4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3C=NN(C)C3)cn2)CN1C(=O)Oc1ccc(N=O)cc1
InChIInChI=1S/C29H27F6N7O3/c1-17-7-24(16-41(17)27(43)45-25-5-3-23(39-44)4-6-25)42(26-36-11-19(12-37-26)20-13-38-40(2)15-20)14-18-8-21(28(30,31)32)10-22(9-18)29(33,34)35/h3-6,8-13,17,20,24H,7,14-16H2,1-2H3/t17-,20?,24+/m1/s1
InChIKeyNUXWPCRXOUBIFL-INCJQKBWSA-N
MW635.57 g/mol
LogP6.60
Rot. Bonds7

About (4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate

(4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate (PubChem CID 87310454) has the molecular formula C29H27F6N7O3 and a molecular weight of 635.57 g/mol. Its IUPAC name is (4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate
PubChem CID87310454
Molecular FormulaC29H27F6N7O3
Molecular Weight635.57 g/mol
Exact Mass635.21
IUPAC Name(4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3C=NN(C)C3)cn2)CN1C(=O)Oc1ccc(N=O)cc1
InChIInChI=1S/C29H27F6N7O3/c1-17-7-24(16-41(17)27(43)45-25-5-3-23(39-44)4-6-25)42(26-36-11-19(12-37-26)20-13-38-40(2)15-20)14-18-8-21(28(30,31)32)10-22(9-18)29(33,34)35/h3-6,8-13,17,20,24H,7,14-16H2,1-2H3/t17-,20?,24+/m1/s1
InChIKeyNUXWPCRXOUBIFL-INCJQKBWSA-N
XLogP6.60
TPSA103.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.57
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 87310455
(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 87310467
[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpiperidine-1-carboxylate
CID 89186242
(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 89186232
ethyl 2-[4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]cyclohexyl]acetate
CID 89186238
(4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 66792300
tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 71011565
tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
CID 59614321
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634257
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-5-(2-methyl-3,4-dihydro-2H-pyrrol-4-yl)pyrimidin-2-amine
CID 89174484
oxan-4-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 74832113
4-[[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid
CID 157289272

Frequently Asked Questions

What is the IUPAC name of (4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate (CID 87310454) is (4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate is C[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3C=NN(C)C3)cn2)CN1C(=O)Oc1ccc(N=O)cc1.
What is the InChIKey of (4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is NUXWPCRXOUBIFL-INCJQKBWSA-N. The full InChI is InChI=1S/C29H27F6N7O3/c1-17-7-24(16-41(17)27(43)45-25-5-3-23(39-44)4-6-25)42(26-36-11-19(12-37-26)20-13-38-40(2)15-20)14-18-8-21(28(30,31)32)10-22(9-18)29(33,34)35/h3-6,8-13,17,20,24H,7,14-16H2,1-2H3/t17-,20?,24+/m1/s1.
What are the key properties of (4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate?
(4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 635.57 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrosophenyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 87310454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).