1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroquinazolin-8-yl]pyrazole-5-carboxamide

C20H16F6N6O — CID 177051457

IUPAC1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroquinazolin-8-yl]pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)NC1CCCc2cnc(-c3ccnc(C(F)(F)F)c3)nc21
InChIInChI=1S/C20H16F6N6O/c1-32-13(8-15(31-32)20(24,25)26)18(33)29-12-4-2-3-11-9-28-17(30-16(11)12)10-5-6-27-14(7-10)19(21,22)23/h5-9,12H,2-4H2,1H3,(H,29,33)
InChIKeyLTWBINLHTGCZAU-UHFFFAOYSA-N
MW470.38 g/mol
LogP4.12
Rot. Bonds3

About 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroquinazolin-8-yl]pyrazole-5-carboxamide

1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroquinazolin-8-yl]pyrazole-5-carboxamide (PubChem CID 177051457) has the molecular formula C20H16F6N6O and a molecular weight of 470.38 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroquinazolin-8-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroquinazolin-8-yl]pyrazole-5-carboxamide
PubChem CID177051457
Molecular FormulaC20H16F6N6O
Molecular Weight470.38 g/mol
Exact Mass470.13
IUPAC Name1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroquinazolin-8-yl]pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)NC1CCCc2cnc(-c3ccnc(C(F)(F)F)c3)nc21
InChIInChI=1S/C20H16F6N6O/c1-32-13(8-15(31-32)20(24,25)26)18(33)29-12-4-2-3-11-9-28-17(30-16(11)12)10-5-6-27-14(7-10)19(21,22)23/h5-9,12H,2-4H2,1H3,(H,29,33)
InChIKeyLTWBINLHTGCZAU-UHFFFAOYSA-N
XLogP4.12
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-cyclopropyl-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 177051796
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
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
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
1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]pyrazole-5-carboxamide
CID 177050497
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-[(1S)-1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155272367
2-methoxy-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]pyridine-4-carboxamide
CID 177051378
N-cyclopropyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477474
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-tetrahydroquinazolin-8-yl]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroquinazolin-8-yl]pyrazole-5-carboxamide (CID 177051457) is 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroquinazolin-8-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroquinazolin-8-yl]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroquinazolin-8-yl]pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)NC1CCCc2cnc(-c3ccnc(C(F)(F)F)c3)nc21.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroquinazolin-8-yl]pyrazole-5-carboxamide?
The InChIKey is LTWBINLHTGCZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N6O/c1-32-13(8-15(31-32)20(24,25)26)18(33)29-12-4-2-3-11-9-28-17(30-16(11)12)10-5-6-27-14(7-10)19(21,22)23/h5-9,12H,2-4H2,1H3,(H,29,33).
What are the key properties of 1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroquinazolin-8-yl]pyrazole-5-carboxamide?
1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroquinazolin-8-yl]pyrazole-5-carboxamide has a molecular weight of 470.38 g/mol, XLogP of 4.12, 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-tetrahydroquinazolin-8-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 177051457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).