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

C30H29F9N6 — CID 89174484

IUPACN-[[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
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3C=NC(C)C3)cn2)CN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C30H29F9N6/c1-3-24-10-25(16-44(24)26-5-4-21(14-41-26)28(31,32)33)45(27-42-12-20(13-43-27)19-6-17(2)40-11-19)15-18-7-22(29(34,35)36)9-23(8-18)30(37,38)39/h4-5,7-9,11-14,17,19,24-25H,3,6,10,15-16H2,1-2H3/t17?,19?,24-,25?/m1/s1
InChIKeyQSKPIKAKRZBUCC-GOKIKPAPSA-N
MW644.59 g/mol
LogP7.94
Rot. Bonds7

About 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

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 (PubChem CID 89174484) has the molecular formula C30H29F9N6 and a molecular weight of 644.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID89174484
Molecular FormulaC30H29F9N6
Molecular Weight644.59 g/mol
Exact Mass644.23
IUPAC NameN-[[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
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3C=NC(C)C3)cn2)CN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C30H29F9N6/c1-3-24-10-25(16-44(24)26-5-4-21(14-41-26)28(31,32)33)45(27-42-12-20(13-43-27)19-6-17(2)40-11-19)15-18-7-22(29(34,35)36)9-23(8-18)30(37,38)39/h4-5,7-9,11-14,17,19,24-25H,3,6,10,15-16H2,1-2H3/t17?,19?,24-,25?/m1/s1
InChIKeyQSKPIKAKRZBUCC-GOKIKPAPSA-N
XLogP7.94
TPSA57.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.59
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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
1-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanol
CID 90873437
N-[[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-[(5R)-5-ethyl-1-methylpyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 143813206
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpiperidine-1-carboxylic acid
CID 151361033
tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
CID 59614321
(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-[4-[(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
CID 162561644
(Z)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-ethyl-1-methylpyrrolidin-3-yl)amino]pyrimidin-5-yl]-N,N'-dimethylprop-1-ene-1,3-diamine
CID 143813204
(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
[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
[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-ethoxymethanol
CID 162551658

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3C=NC(C)C3)cn2)CN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 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?
The InChIKey is QSKPIKAKRZBUCC-GOKIKPAPSA-N. The full InChI is InChI=1S/C30H29F9N6/c1-3-24-10-25(16-44(24)26-5-4-21(14-41-26)28(31,32)33)45(27-42-12-20(13-43-27)19-6-17(2)40-11-19)15-18-7-22(29(34,35)36)9-23(8-18)30(37,38)39/h4-5,7-9,11-14,17,19,24-25H,3,6,10,15-16H2,1-2H3/t17?,19?,24-,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 644.59 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89174484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).