2-cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide;6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-methyl-3H-isoindol-1-one;6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

C95H98F10N20O5 — CID 167594494

About 2-cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide;6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-methyl-3H-isoindol-1-one;6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

2-cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide;6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-methyl-3H-isoindol-1-one;6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (PubChem CID 167594494) has the molecular formula C95H98F10N20O5 and a molecular weight of 1789.94 g/mol. Its IUPAC name is 2-cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide;6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-methyl-3H-isoindol-1-one;6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide;6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-methyl-3H-isoindol-1-one;6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
• PubChem CID: 167594494
• Molecular Formula: C95H98F10N20O5
• Molecular Weight: 1789.94 g/mol
• Exact Mass: 1788.79
• IUPAC Name: 2-cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide;6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-methyl-3H-isoindol-1-one;6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
• SMILES: Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1.Cc1cc(CN2CCC(F)(F)C2)cc2c1CN(c1cccc([C@@](C)(F)Cc3nncn3C)c1)C2=O.Cc1cc(CN2CC[C@H](F)C2)cc2c1CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O.Cc1cccc2c1CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O
• InChI: InChI=1S/C26H27F4N5O.C26H28F3N5O.C22H24N6O2.C21H19F3N4O/c1-16-9-17(12-34-8-7-19(27)13-34)10-21-22(16)14-35(23(21)36)20-6-4-5-18(11-20)25(2,28)26(29,30)24-32-31-15-33(24)3;1-17-9-18(13-33-8-7-26(28,29)15-33)10-21-22(17)14-34(24(21)35)20-6-4-5-19(11-20)25(2,27)12-23-31-30-16-32(23)3;1-14-8-18(26-20(24-14)15-6-7-15)21(29)25-17-5-3-4-16(9-17)22(11-30-12-22)10-19-27-23-13-28(19)2;1-13-6-4-9-16-17(13)11-28(18(16)29)15-8-5-7-14(10-15)20(2,22)21(23,24)19-26-25-12-27(19)3/h4-6,9-11,15,19H,7-8,12-14H2,1-3H3;4-6,9-11,16H,7-8,12-15H2,1-3H3;3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,25,29);4-10,12H,11H2,1-3H3/t19-,25+;25-;;20-/m00.1/s1
• InChIKey: IWGXXSVISZLBEV-CUMAFYHESA-N
• XLogP: 16.17
• TPSA: 254.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1789.94
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide;6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-methyl-3H-isoindol-1-one;6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

The IUPAC name of 2-cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide;6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-methyl-3H-isoindol-1-one;6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (CID 167594494) is 2-cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide;6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-methyl-3H-isoindol-1-one;6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide;6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-methyl-3H-isoindol-1-one;6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

The canonical SMILES for 2-cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide;6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-methyl-3H-isoindol-1-one;6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1.Cc1cc(CN2CCC(F)(F)C2)cc2c1CN(c1cccc([C@@](C)(F)Cc3nncn3C)c1)C2=O.Cc1cc(CN2CC[C@H](F)C2)cc2c1CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O.Cc1cccc2c1CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O.

What is the InChIKey of 2-cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide;6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-methyl-3H-isoindol-1-one;6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

The InChIKey is IWGXXSVISZLBEV-CUMAFYHESA-N. The full InChI is InChI=1S/C26H27F4N5O.C26H28F3N5O.C22H24N6O2.C21H19F3N4O/c1-16-9-17(12-34-8-7-19(27)13-34)10-21-22(16)14-35(23(21)36)20-6-4-5-18(11-20)25(2,28)26(29,30)24-32-31-15-33(24)3;1-17-9-18(13-33-8-7-26(28,29)15-33)10-21-22(17)14-34(24(21)35)20-6-4-5-19(11-20)25(2,27)12-23-31-30-16-32(23)3;1-14-8-18(26-20(24-14)15-6-7-15)21(29)25-17-5-3-4-16(9-17)22(11-30-12-22)10-19-27-23-13-28(19)2;1-13-6-4-9-16-17(13)11-28(18(16)29)15-8-5-7-14(10-15)20(2,22)21(23,24)19-26-25-12-27(19)3/h4-6,9-11,15,19H,7-8,12-14H2,1-3H3;4-6,9-11,16H,7-8,12-15H2,1-3H3;3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,25,29);4-10,12H,11H2,1-3H3/t19-,25+;25-;;20-/m00.1/s1.

What are the key properties of 2-cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide;6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-methyl-3H-isoindol-1-one;6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

2-cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide;6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-methyl-3H-isoindol-1-one;6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 1789.94 g/mol, XLogP of 16.17, 22 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide;6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-[3-[(2S)-2-fluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-methyl-3H-isoindol-1-one;6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one;4-methyl-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 167594494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).