3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide

C20H19F5N6O — CID 177051292

IUPAC3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(F)F)cc1C(=O)N[C@@H]1CCCc2nn(-c3ccnc(C(F)(F)F)c3)cc21
InChIInChI=1S/C20H19F5N6O/c1-19(21,22)16-9-15(30(2)29-16)18(32)27-13-4-3-5-14-12(13)10-31(28-14)11-6-7-26-17(8-11)20(23,24)25/h6-10,13H,3-5H2,1-2H3,(H,27,32)/t13-/m1/s1
InChIKeyKLPMUUQDKYIMMQ-CYBMUJFWSA-N
MW454.40 g/mol
LogP3.94
Rot. Bonds4

About 3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide

3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide (PubChem CID 177051292) has the molecular formula C20H19F5N6O and a molecular weight of 454.40 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide
PubChem CID177051292
Molecular FormulaC20H19F5N6O
Molecular Weight454.40 g/mol
Exact Mass454.15
IUPAC Name3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(F)F)cc1C(=O)N[C@@H]1CCCc2nn(-c3ccnc(C(F)(F)F)c3)cc21
InChIInChI=1S/C20H19F5N6O/c1-19(21,22)16-9-15(30(2)29-16)18(32)27-13-4-3-5-14-12(13)10-31(28-14)11-6-7-26-17(8-11)20(23,24)25/h6-10,13H,3-5H2,1-2H3,(H,27,32)/t13-/m1/s1
InChIKeyKLPMUUQDKYIMMQ-CYBMUJFWSA-N
XLogP3.94
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide?
The IUPAC name of 3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide (CID 177051292) is 3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide is Cn1nc(C(C)(F)F)cc1C(=O)N[C@@H]1CCCc2nn(-c3ccnc(C(F)(F)F)c3)cc21.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide?
The InChIKey is KLPMUUQDKYIMMQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19F5N6O/c1-19(21,22)16-9-15(30(2)29-16)18(32)27-13-4-3-5-14-12(13)10-31(28-14)11-6-7-26-17(8-11)20(23,24)25/h6-10,13H,3-5H2,1-2H3,(H,27,32)/t13-/m1/s1.
What are the key properties of 3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide?
3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide has a molecular weight of 454.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-methyl-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 177051292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).