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

C33H28F9N7O2 — CID 90281384

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

5-[2-(cyclopropylmethylamino)-4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 90281384) has the molecular formula C33H28F9N7O2 and a molecular weight of 725.62 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethylamino)-4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-(cyclopropylmethylamino)-4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide
• PubChem CID: 90281384
• Molecular Formula: C33H28F9N7O2
• Molecular Weight: 725.62 g/mol
• Exact Mass: 725.22
• IUPAC Name: 5-[2-(cyclopropylmethylamino)-4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cnc(NCC3CC3)nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
• InChI: InChI=1S/C33H28F9N7O2/c34-18-7-16(8-19(35)11-18)9-23(46-24(50)14-49-28-25(27(48-49)29(37)38)32(39,40)5-6-33(28,41)42)26-21(13-45-31(47-26)44-12-15-1-2-15)17-3-4-22(36)20(10-17)30(43)51/h3-4,7-8,10-11,13,15,23,29H,1-2,5-6,9,12,14H2,(H2,43,51)(H,46,50)(H,44,45,47)
• InChIKey: HQZGIKTVKBDZGM-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.62
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[2-(cyclopropylmethylamino)-4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide (CID 90281384) is 5-[2-(cyclopropylmethylamino)-4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide.

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

The canonical SMILES for 5-[2-(cyclopropylmethylamino)-4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cnc(NCC3CC3)nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F.

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

The InChIKey is HQZGIKTVKBDZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F9N7O2/c34-18-7-16(8-19(35)11-18)9-23(46-24(50)14-49-28-25(27(48-49)29(37)38)32(39,40)5-6-33(28,41)42)26-21(13-45-31(47-26)44-12-15-1-2-15)17-3-4-22(36)20(10-17)30(43)51/h3-4,7-8,10-11,13,15,23,29H,1-2,5-6,9,12,14H2,(H2,43,51)(H,46,50)(H,44,45,47).

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

5-[2-(cyclopropylmethylamino)-4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 725.62 g/mol, XLogP of 6.69, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(cyclopropylmethylamino)-4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 90281384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).