3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C20H16F3N7O2S — CID 71016362

IUPAC3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccnc(C(F)(F)F)c4)ncnc23)s1
InChIInChI=1S/C20H16F3N7O2S/c1-10(31)13-3-2-12(33-13)8-25-18-16-15(29-30-18)17(28-9-27-16)19(32)26-7-11-4-5-24-14(6-11)20(21,22)23/h2-6,9H,7-8H2,1H3,(H,26,32)(H2,25,29,30)
InChIKeyCUKCOXCENWXCMA-UHFFFAOYSA-N
MW475.46 g/mol
LogP3.57
Rot. Bonds7

About 3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 71016362) has the molecular formula C20H16F3N7O2S and a molecular weight of 475.46 g/mol. Its IUPAC name is 3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID71016362
Molecular FormulaC20H16F3N7O2S
Molecular Weight475.46 g/mol
Exact Mass475.10
IUPAC Name3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccnc(C(F)(F)F)c4)ncnc23)s1
InChIInChI=1S/C20H16F3N7O2S/c1-10(31)13-3-2-12(33-13)8-25-18-16-15(29-30-18)17(28-9-27-16)19(32)26-7-11-4-5-24-14(6-11)20(21,22)23/h2-6,9H,7-8H2,1H3,(H,26,32)(H2,25,29,30)
InChIKeyCUKCOXCENWXCMA-UHFFFAOYSA-N
XLogP3.57
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 71016362) is 3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is CC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccnc(C(F)(F)F)c4)ncnc23)s1.
What is the InChIKey of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is CUKCOXCENWXCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O2S/c1-10(31)13-3-2-12(33-13)8-25-18-16-15(29-30-18)17(28-9-27-16)19(32)26-7-11-4-5-24-14(6-11)20(21,22)23/h2-6,9H,7-8H2,1H3,(H,26,32)(H2,25,29,30).
What are the key properties of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 475.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 71016362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).