(6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol

C21H21F3N8O — CID 72715622

IUPAC(6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol
SMILESO[C@@H]1CNCCN(c2cccc(-n3ncc4cnc(-c5cnn(CC(F)(F)F)c5)cc43)n2)C1
InChIInChI=1S/C21H21F3N8O/c22-21(23,24)13-31-11-15(9-27-31)17-6-18-14(7-26-17)8-28-32(18)20-3-1-2-19(29-20)30-5-4-25-10-16(33)12-30/h1-3,6-9,11,16,25,33H,4-5,10,12-13H2/t16-/m1/s1
InChIKeyQDSYVSQEYVFTTI-MRXNPFEDSA-N
MW458.45 g/mol
LogP2.01
Rot. Bonds4

About (6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol

(6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol (PubChem CID 72715622) has the molecular formula C21H21F3N8O and a molecular weight of 458.45 g/mol. Its IUPAC name is (6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol
PubChem CID72715622
Molecular FormulaC21H21F3N8O
Molecular Weight458.45 g/mol
Exact Mass458.18
IUPAC Name(6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol
SMILESO[C@@H]1CNCCN(c2cccc(-n3ncc4cnc(-c5cnn(CC(F)(F)F)c5)cc43)n2)C1
InChIInChI=1S/C21H21F3N8O/c22-21(23,24)13-31-11-15(9-27-31)17-6-18-14(7-26-17)8-28-32(18)20-3-1-2-19(29-20)30-5-4-25-10-16(33)12-30/h1-3,6-9,11,16,25,33H,4-5,10,12-13H2/t16-/m1/s1
InChIKeyQDSYVSQEYVFTTI-MRXNPFEDSA-N
XLogP2.01
TPSA96.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol?
The IUPAC name of (6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol (CID 72715622) is (6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol.
What is the SMILES notation for (6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol?
The canonical SMILES for (6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol is O[C@@H]1CNCCN(c2cccc(-n3ncc4cnc(-c5cnn(CC(F)(F)F)c5)cc43)n2)C1.
What is the InChIKey of (6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol?
The InChIKey is QDSYVSQEYVFTTI-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21F3N8O/c22-21(23,24)13-31-11-15(9-27-31)17-6-18-14(7-26-17)8-28-32(18)20-3-1-2-19(29-20)30-5-4-25-10-16(33)12-30/h1-3,6-9,11,16,25,33H,4-5,10,12-13H2/t16-/m1/s1.
What are the key properties of (6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol?
(6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol has a molecular weight of 458.45 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol is sourced from PubChem (CID 72715622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).