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

C33H28F9N7O3 — CID 90281215

IUPAC5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxolan-3-ylamino)pyrimidin-5-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cnc(NC3CCOC3)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
InChIInChI=1S/C33H28F9N7O3/c34-17-7-15(8-18(35)11-17)9-23(46-24(50)13-49-28-25(27(48-49)29(37)38)32(39,40)4-5-33(28,41)42)26-21(16-1-2-22(36)20(10-16)30(43)51)12-44-31(47-26)45-19-3-6-52-14-19/h1-2,7-8,10-12,19,23,29H,3-6,9,13-14H2,(H2,43,51)(H,46,50)(H,44,45,47)/t19?,23-/m0/s1
InChIKeyPITGALOZQCECQT-BVHINDKJSA-N
MW741.62 g/mol
LogP6.07
Rot. Bonds11

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

5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxolan-3-ylamino)pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 90281215) has the molecular formula C33H28F9N7O3 and a molecular weight of 741.62 g/mol. Its IUPAC name is 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxolan-3-ylamino)pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxolan-3-ylamino)pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID90281215
Molecular FormulaC33H28F9N7O3
Molecular Weight741.62 g/mol
Exact Mass741.21
IUPAC Name5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxolan-3-ylamino)pyrimidin-5-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cnc(NC3CCOC3)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
InChIInChI=1S/C33H28F9N7O3/c34-17-7-15(8-18(35)11-17)9-23(46-24(50)13-49-28-25(27(48-49)29(37)38)32(39,40)4-5-33(28,41)42)26-21(16-1-2-22(36)20(10-16)30(43)51)12-44-31(47-26)45-19-3-6-52-14-19/h1-2,7-8,10-12,19,23,29H,3-6,9,13-14H2,(H2,43,51)(H,46,50)(H,44,45,47)/t19?,23-/m0/s1
InChIKeyPITGALOZQCECQT-BVHINDKJSA-N
XLogP6.07
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.62
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxolan-3-ylamino)pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxolan-3-ylamino)pyrimidin-5-yl]-2-fluorobenzamide (CID 90281215) is 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxolan-3-ylamino)pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxolan-3-ylamino)pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxolan-3-ylamino)pyrimidin-5-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cnc(NC3CCOC3)nc2[C@H](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-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxolan-3-ylamino)pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is PITGALOZQCECQT-BVHINDKJSA-N. The full InChI is InChI=1S/C33H28F9N7O3/c34-17-7-15(8-18(35)11-17)9-23(46-24(50)13-49-28-25(27(48-49)29(37)38)32(39,40)4-5-33(28,41)42)26-21(16-1-2-22(36)20(10-16)30(43)51)12-44-31(47-26)45-19-3-6-52-14-19/h1-2,7-8,10-12,19,23,29H,3-6,9,13-14H2,(H2,43,51)(H,46,50)(H,44,45,47)/t19?,23-/m0/s1.
What are the key properties of 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxolan-3-ylamino)pyrimidin-5-yl]-2-fluorobenzamide?
5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxolan-3-ylamino)pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 741.62 g/mol, XLogP of 6.07, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(oxolan-3-ylamino)pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 90281215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).