5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C35H31F3N6O3 — CID 158333019

IUPAC5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(OCc3ncccn3)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C35H31F3N6O3/c36-24-14-21(15-25(37)18-24)13-23(33-27(6-3-10-42-33)22-8-9-30(38)29(17-22)34(39)46)16-26(45)19-44-31-7-2-1-5-28(31)35(43-44)47-20-32-40-11-4-12-41-32/h3-4,6,8-12,14-15,17-18,23H,1-2,5,7,13,16,19-20H2,(H2,39,46)/t23-/m1/s1
InChIKeyHOFAISXOPGTRMB-HSZRJFAPSA-N
MW640.67 g/mol
LogP5.69
Rot. Bonds12

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 158333019) has the molecular formula C35H31F3N6O3 and a molecular weight of 640.67 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID158333019
Molecular FormulaC35H31F3N6O3
Molecular Weight640.67 g/mol
Exact Mass640.24
IUPAC Name5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(OCc3ncccn3)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C35H31F3N6O3/c36-24-14-21(15-25(37)18-24)13-23(33-27(6-3-10-42-33)22-8-9-30(38)29(17-22)34(39)46)16-26(45)19-44-31-7-2-1-5-28(31)35(43-44)47-20-32-40-11-4-12-41-32/h3-4,6,8-12,14-15,17-18,23H,1-2,5,7,13,16,19-20H2,(H2,39,46)/t23-/m1/s1
InChIKeyHOFAISXOPGTRMB-HSZRJFAPSA-N
XLogP5.69
TPSA125.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Related Compounds

N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 44529362
2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529467
7-(4-Fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155511336
7-(2,4-Difluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155550334
7-(2-Fluoro-4-methoxyphenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155550549
7-(2-Fluoro-4-methoxyphenyl)-2-[(2-methyl-4-pyridinyl)oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155555318
US11566028, Example 25
CID 156273429
US11566028, Example 15
CID 156273548
7-(4-Fluorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155521629
7-(4-Fluorophenyl)-2-[(2-methyl-4-pyridinyl)oxymethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 155558515
N-[3-(3-{2-[(3-{[2-(Dimethylamino)ethyl]oxy}phenyl)amino]-4-pyrimidinyl}pyrazolo[1,5-a]pyridin-2-yl)phenyl]-2,6-difluoro-3-methylbenzamide
CID 11621459
N-[3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 11642922

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 158333019) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(OCc3ncccn3)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.
What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is HOFAISXOPGTRMB-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H31F3N6O3/c36-24-14-21(15-25(37)18-24)13-23(33-27(6-3-10-42-33)22-8-9-30(38)29(17-22)34(39)46)16-26(45)19-44-31-7-2-1-5-28(31)35(43-44)47-20-32-40-11-4-12-41-32/h3-4,6,8-12,14-15,17-18,23H,1-2,5,7,13,16,19-20H2,(H2,39,46)/t23-/m1/s1.
What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 640.67 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 158333019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).