1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride

C41H41ClF8N8O4 — CID 158456826

IUPAC1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.Cl.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@H]1NCC2C[C@@H]21
InChIInChI=1S/C23H24F4N4O3.C18H16F4N4O.ClH/c1-22(2,3)34-21(33)31-11-13-6-15(13)19(31)18(32)5-4-12-7-17(28-10-16(12)24)14-8-29-20(30-9-14)23(25,26)27;19-13-8-23-14(11-6-25-17(26-7-11)18(20,21)22)4-9(13)1-2-15(27)16-12-3-10(12)5-24-16;/h7-10,13,15,19H,4-6,11H2,1-3H3;4,6-8,10,12,16,24H,1-3,5H2;1H/t13?,15-,19-;10?,12-,16-;/m00./s1
InChIKeyGVHHDZFBVXSYLH-SOFPHMJBSA-N
MW897.27 g/mol
LogP7.68
Rot. Bonds10

About 1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride

1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride (PubChem CID 158456826) has the molecular formula C41H41ClF8N8O4 and a molecular weight of 897.27 g/mol. Its IUPAC name is 1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
PubChem CID158456826
Molecular FormulaC41H41ClF8N8O4
Molecular Weight897.27 g/mol
Exact Mass896.28
IUPAC Name1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.Cl.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@H]1NCC2C[C@@H]21
InChIInChI=1S/C23H24F4N4O3.C18H16F4N4O.ClH/c1-22(2,3)34-21(33)31-11-13-6-15(13)19(31)18(32)5-4-12-7-17(28-10-16(12)24)14-8-29-20(30-9-14)23(25,26)27;19-13-8-23-14(11-6-25-17(26-7-11)18(20,21)22)4-9(13)1-2-15(27)16-12-3-10(12)5-24-16;/h7-10,13,15,19H,4-6,11H2,1-3H3;4,6-8,10,12,16,24H,1-3,5H2;1H/t13?,15-,19-;10?,12-,16-;/m00./s1
InChIKeyGVHHDZFBVXSYLH-SOFPHMJBSA-N
XLogP7.68
TPSA153.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.27
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride with MolForge

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Related Compounds

tert-butyl (1S,2S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 122490065
tert-butyl (2S,3R,5S)-5-[([6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]methyl)carbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 122490178
Tert-butyl 2-((5-fluoro-2-(2-(trifluoromethyl)pyrimidin-5-yl)pyridin-4-yl)methylcarbamoyl)-3-aza-bicyclo[3.1.0]hexane-3-carboxylate
CID 122514881
tert-butyl (2S,3R,5S)-5-[([5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl)carbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 122534155
Tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate
CID 123174161
tert-butyl (2S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 139563945
Tert-butyl 2-[[6-cyclopropyl-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 139563958
tert-butyl (1S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 140738808
2-[4-Cyclopropyl-6-[[2-[2,2-difluoropropyl(methyl)amino]-6-pentan-2-ylpyrimidin-4-yl]amino]-3-pyridinyl]-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 144740211
Ethane;1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[4-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 144740253
tert-butyl (1S,3S,5S)-2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.2.0]hept-6-yne-2-carboxylate
CID 148232590
tert-butyl (2R,3S)-3-fluoro-2-[3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[2-isocyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one;hydrochloride
CID 157064196

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
The IUPAC name of 1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride (CID 158456826) is 1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride.
What is the SMILES notation for 1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
The canonical SMILES for 1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.Cl.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@H]1NCC2C[C@@H]21.
What is the InChIKey of 1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
The InChIKey is GVHHDZFBVXSYLH-SOFPHMJBSA-N. The full InChI is InChI=1S/C23H24F4N4O3.C18H16F4N4O.ClH/c1-22(2,3)34-21(33)31-11-13-6-15(13)19(31)18(32)5-4-12-7-17(28-10-16(12)24)14-8-29-20(30-9-14)23(25,26)27;19-13-8-23-14(11-6-25-17(26-7-11)18(20,21)22)4-9(13)1-2-15(27)16-12-3-10(12)5-24-16;/h7-10,13,15,19H,4-6,11H2,1-3H3;4,6-8,10,12,16,24H,1-3,5H2;1H/t13?,15-,19-;10?,12-,16-;/m00./s1.
What are the key properties of 1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride has a molecular weight of 897.27 g/mol, XLogP of 7.68, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride is sourced from PubChem (CID 158456826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).