5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide

C34H29F9N6O2 — CID 157328275

About 5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide

5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 157328275) has the molecular formula C34H29F9N6O2 and a molecular weight of 724.63 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide
• PubChem CID: 157328275
• Molecular Formula: C34H29F9N6O2
• Molecular Weight: 724.63 g/mol
• Exact Mass: 724.22
• IUPAC Name: 5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cnc(NCC3CC3)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C34H29F9N6O2/c35-20-8-17(9-21(36)12-20)7-19(10-22(50)15-49-29-26(28(48-49)30(38)39)33(40,41)5-6-34(29,42)43)27-24(14-46-32(47-27)45-13-16-1-2-16)18-3-4-25(37)23(11-18)31(44)51/h3-4,8-9,11-12,14,16,19,30H,1-2,5-7,10,13,15H2,(H2,44,51)(H,45,46,47)/t19-/m1/s1
• InChIKey: QPQBHEIEDQQRDB-LJQANCHMSA-N
• XLogP: 7.58
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.63
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide?

The IUPAC name of 5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide (CID 157328275) is 5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cnc(NCC3CC3)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of 5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide?

The InChIKey is QPQBHEIEDQQRDB-LJQANCHMSA-N. The full InChI is InChI=1S/C34H29F9N6O2/c35-20-8-17(9-21(36)12-20)7-19(10-22(50)15-49-29-26(28(48-49)30(38)39)33(40,41)5-6-34(29,42)43)27-24(14-46-32(47-27)45-13-16-1-2-16)18-3-4-25(37)23(11-18)31(44)51/h3-4,8-9,11-12,14,16,19,30H,1-2,5-7,10,13,15H2,(H2,44,51)(H,45,46,47)/t19-/m1/s1.

What are the key properties of 5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide?

5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 724.63 g/mol, XLogP of 7.58, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 157328275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).