tert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride

C39H41ClF8N8O4 — CID 159135233

IUPACtert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.Cl.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C22H24F4N4O3.C17H16F4N4O.ClH/c1-21(2,3)33-20(32)30-11-14(23)8-17(30)18(31)6-5-15-9-16(29-12-28-15)13-4-7-19(27-10-13)22(24,25)26;18-11-5-14(22-8-11)15(26)3-2-12-6-13(25-9-24-12)10-1-4-16(23-7-10)17(19,20)21;/h4,7,9-10,12,14,17H,5-6,8,11H2,1-3H3;1,4,6-7,9,11,14,22H,2-3,5,8H2;1H/t14-,17+;11-,14+;/m11./s1
InChIKeyODLWQEHCJPGFEW-SPWXATLPSA-N
MW873.25 g/mol
LogP7.59
Rot. Bonds10

About tert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride

tert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride (PubChem CID 159135233) has the molecular formula C39H41ClF8N8O4 and a molecular weight of 873.25 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
PubChem CID159135233
Molecular FormulaC39H41ClF8N8O4
Molecular Weight873.25 g/mol
Exact Mass872.28
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.Cl.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C22H24F4N4O3.C17H16F4N4O.ClH/c1-21(2,3)33-20(32)30-11-14(23)8-17(30)18(31)6-5-15-9-16(29-12-28-15)13-4-7-19(27-10-13)22(24,25)26;18-11-5-14(22-8-11)15(26)3-2-12-6-13(25-9-24-12)10-1-4-16(23-7-10)17(19,20)21;/h4,7,9-10,12,14,17H,5-6,8,11H2,1-3H3;1,4,6-7,9,11,14,22H,2-3,5,8H2;1H/t14-,17+;11-,14+;/m11./s1
InChIKeyODLWQEHCJPGFEW-SPWXATLPSA-N
XLogP7.59
TPSA153.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.25
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 5-[4-[4-amino-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66836701
tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67128020
tert-Butyl 4-(4-((4-(2-(3-(2-amino-2-oxoethyl)pyridin-2-yl)ethyl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)phenyl)piperidine-1-carboxylate
CID 71209188
tert-Butyl 3-(4-((4-(2-(3-(2-amino-2-oxoethyl)pyridin-2-yl)ethyl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)phenyl)piperidine-1-carboxylate
CID 71209278
Tert-butyl 4-[5-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate
CID 90007606
Tert-butyl 4-fluoro-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 118008216
tert-butyl (2S,4R)-4-fluoro-2-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 118008220
Tert-butyl 6-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methylcarbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 118008222
(S)-tert-butyl 6-(((6-(6-(trifluoromethyl)pyridin-3-yl)pyrimidin-4-yl)methyl)carbamoyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 118008224
Tert-butyl 4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 118008258
tert-butyl (2S,4R)-4-fluoro-2-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 118008259
tert-butyl (2R,3S)-3-fluoro-2-[([6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 118019713

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride (CID 159135233) is tert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.Cl.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride?
The InChIKey is ODLWQEHCJPGFEW-SPWXATLPSA-N. The full InChI is InChI=1S/C22H24F4N4O3.C17H16F4N4O.ClH/c1-21(2,3)33-20(32)30-11-14(23)8-17(30)18(31)6-5-15-9-16(29-12-28-15)13-4-7-19(27-10-13)22(24,25)26;18-11-5-14(22-8-11)15(26)3-2-12-6-13(25-9-24-12)10-1-4-16(23-7-10)17(19,20)21;/h4,7,9-10,12,14,17H,5-6,8,11H2,1-3H3;1,4,6-7,9,11,14,22H,2-3,5,8H2;1H/t14-,17+;11-,14+;/m11./s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride?
tert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride has a molecular weight of 873.25 g/mol, XLogP of 7.59, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 159135233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).