1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]pyrazole-5-carboxamide

C20H18F6N6O — CID 177050907

IUPAC1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)NC1CCCn2nc(-c3ccnc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C20H18F6N6O/c1-31-15(10-17(30-31)20(24,25)26)18(33)28-12-3-2-6-32-13(8-12)9-14(29-32)11-4-5-27-16(7-11)19(21,22)23/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H,28,33)
InChIKeyNAVZNOYNVWUXHE-UHFFFAOYSA-N
MW472.39 g/mol
LogP3.85
Rot. Bonds3

About 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]pyrazole-5-carboxamide

1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]pyrazole-5-carboxamide (PubChem CID 177050907) has the molecular formula C20H18F6N6O and a molecular weight of 472.39 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]pyrazole-5-carboxamide
PubChem CID177050907
Molecular FormulaC20H18F6N6O
Molecular Weight472.39 g/mol
Exact Mass472.14
IUPAC Name1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)NC1CCCn2nc(-c3ccnc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C20H18F6N6O/c1-31-15(10-17(30-31)20(24,25)26)18(33)28-12-3-2-6-32-13(8-12)9-14(29-32)11-4-5-27-16(7-11)19(21,22)23/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H,28,33)
InChIKeyNAVZNOYNVWUXHE-UHFFFAOYSA-N
XLogP3.85
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-3-(trifluoromethyl)-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pyrazole-5-carboxamide
CID 177050533
N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]benzamide
CID 177051146
N-[(5S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]benzamide
CID 177296270
N-[(4S)-2-(2-ethyl-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 177051559
N-[(4S)-2-[2-(difluoromethoxy)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 177050857
N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 177296060
N-cyclopropyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477474
2,6-dimethyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pyridine-4-carboxamide
CID 177051168
1-methyl-3-(trifluoromethyl)-N-[(7S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-5-carboxamide
CID 177051612
5-methyl-2-phenyl-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pyrazole-3-carboxamide
CID 177050770
5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pyrazine-2-carboxamide
CID 177050534
1-methyl-3-(trifluoromethyl)-N-[(5R)-1-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]pyrazole-5-carboxamide
CID 177051237

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]pyrazole-5-carboxamide (CID 177050907) is 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)NC1CCCn2nc(-c3ccnc(C(F)(F)F)c3)cc2C1.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]pyrazole-5-carboxamide?
The InChIKey is NAVZNOYNVWUXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N6O/c1-31-15(10-17(30-31)20(24,25)26)18(33)28-12-3-2-6-32-13(8-12)9-14(29-32)11-4-5-27-16(7-11)19(21,22)23/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H,28,33).
What are the key properties of 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]pyrazole-5-carboxamide?
1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]pyrazole-5-carboxamide has a molecular weight of 472.39 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 177050907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).