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

C34H28F9N7O3 — CID 90281300

IUPAC5-[4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cnc(N3CCC(=O)CC3)nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
InChIInChI=1S/C34H28F9N7O3/c35-18-9-16(10-19(36)13-18)11-24(46-25(52)15-50-29-26(28(48-50)30(38)39)33(40,41)5-6-34(29,42)43)27-22(17-1-2-23(37)21(12-17)31(44)53)14-45-32(47-27)49-7-3-20(51)4-8-49/h1-2,9-10,12-14,24,30H,3-8,11,15H2,(H2,44,53)(H,46,52)
InChIKeyPSZSMNVWBVDPNK-UHFFFAOYSA-N
MW753.63 g/mol
LogP6.04
Rot. Bonds10

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

5-[4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 90281300) has the molecular formula C34H28F9N7O3 and a molecular weight of 753.63 g/mol. Its IUPAC name is 5-[4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID90281300
Molecular FormulaC34H28F9N7O3
Molecular Weight753.63 g/mol
Exact Mass753.21
IUPAC Name5-[4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cnc(N3CCC(=O)CC3)nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
InChIInChI=1S/C34H28F9N7O3/c35-18-9-16(10-19(36)13-18)11-24(46-25(52)15-50-29-26(28(48-50)30(38)39)33(40,41)5-6-34(29,42)43)27-22(17-1-2-23(37)21(12-17)31(44)53)14-45-32(47-27)49-7-3-20(51)4-8-49/h1-2,9-10,12-14,24,30H,3-8,11,15H2,(H2,44,53)(H,46,52)
InChIKeyPSZSMNVWBVDPNK-UHFFFAOYSA-N
XLogP6.04
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.63
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of 5-[4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]-2-fluorobenzamide (CID 90281300) is 5-[4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for 5-[4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for 5-[4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cnc(N3CCC(=O)CC3)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-[4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is PSZSMNVWBVDPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F9N7O3/c35-18-9-16(10-19(36)13-18)11-24(46-25(52)15-50-29-26(28(48-50)30(38)39)33(40,41)5-6-34(29,42)43)27-22(17-1-2-23(37)21(12-17)31(44)53)14-45-32(47-27)49-7-3-20(51)4-8-49/h1-2,9-10,12-14,24,30H,3-8,11,15H2,(H2,44,53)(H,46,52).
What are the key properties of 5-[4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]-2-fluorobenzamide?
5-[4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 753.63 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 90281300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).