1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol

C22H21F3N8O — CID 72714477

IUPAC1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol
SMILESCc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C(F)(F)F)c(N3CCNCC(O)C3)n2)n1
InChIInChI=1S/C22H21F3N8O/c1-13-7-27-11-18(30-13)17-6-19-14(8-28-17)9-29-33(19)20-3-2-16(22(23,24)25)21(31-20)32-5-4-26-10-15(34)12-32/h2-3,6-9,11,15,26,34H,4-5,10,12H2,1H3
InChIKeyRVQPBMWIXPQVNW-UHFFFAOYSA-N
MW470.46 g/mol
LogP2.37
Rot. Bonds3

About 1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol

1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol (PubChem CID 72714477) has the molecular formula C22H21F3N8O and a molecular weight of 470.46 g/mol. Its IUPAC name is 1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol
PubChem CID72714477
Molecular FormulaC22H21F3N8O
Molecular Weight470.46 g/mol
Exact Mass470.18
IUPAC Name1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol
SMILESCc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C(F)(F)F)c(N3CCNCC(O)C3)n2)n1
InChIInChI=1S/C22H21F3N8O/c1-13-7-27-11-18(30-13)17-6-19-14(8-28-17)9-29-33(19)20-3-2-16(22(23,24)25)21(31-20)32-5-4-26-10-15(34)12-32/h2-3,6-9,11,15,26,34H,4-5,10,12H2,1H3
InChIKeyRVQPBMWIXPQVNW-UHFFFAOYSA-N
XLogP2.37
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol?
The IUPAC name of 1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol (CID 72714477) is 1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol.
What is the SMILES notation for 1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol?
The canonical SMILES for 1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol is Cc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C(F)(F)F)c(N3CCNCC(O)C3)n2)n1.
What is the InChIKey of 1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol?
The InChIKey is RVQPBMWIXPQVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O/c1-13-7-27-11-18(30-13)17-6-19-14(8-28-17)9-29-33(19)20-3-2-16(22(23,24)25)21(31-20)32-5-4-26-10-15(34)12-32/h2-3,6-9,11,15,26,34H,4-5,10,12H2,1H3.
What are the key properties of 1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol?
1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol has a molecular weight of 470.46 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol is sourced from PubChem (CID 72714477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).