(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C21H18F3N7O3 — CID 118796779

IUPAC(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2nccc(C(F)(F)F)n2)c2ncccc12
InChIInChI=1S/C21H18F3N7O3/c1-10(32)17-12-3-2-5-25-18(12)30(29-17)9-16(33)31-13-7-11(13)8-14(31)19(34)28-20-26-6-4-15(27-20)21(22,23)24/h2-6,11,13-14H,7-9H2,1H3,(H,26,27,28,34)/t11-,13-,14+/m1/s1
InChIKeyYUUJUHBURSDCHL-BNOWGMLFSA-N
MW473.42 g/mol
LogP2.07
Rot. Bonds5

About (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 118796779) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID118796779
Molecular FormulaC21H18F3N7O3
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2nccc(C(F)(F)F)n2)c2ncccc12
InChIInChI=1S/C21H18F3N7O3/c1-10(32)17-12-3-2-5-25-18(12)30(29-17)9-16(33)31-13-7-11(13)8-14(31)19(34)28-20-26-6-4-15(27-20)21(22,23)24/h2-6,11,13-14H,7-9H2,1H3,(H,26,27,28,34)/t11-,13-,14+/m1/s1
InChIKeyYUUJUHBURSDCHL-BNOWGMLFSA-N
XLogP2.07
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

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CID 134295333
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4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(2-fluoro-pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67775398
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(6-fluoropyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
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4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(2-fluoro-pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
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CID 67776704

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 118796779) is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2nccc(C(F)(F)F)n2)c2ncccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is YUUJUHBURSDCHL-BNOWGMLFSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c1-10(32)17-12-3-2-5-25-18(12)30(29-17)9-16(33)31-13-7-11(13)8-14(31)19(34)28-20-26-6-4-15(27-20)21(22,23)24/h2-6,11,13-14H,7-9H2,1H3,(H,26,27,28,34)/t11-,13-,14+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 473.42 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 118796779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).