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

C22H23F3N8O2 — CID 72714578

IUPAC(6R)-1-[3-methoxy-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol
SMILESCOc1ccc(-n2ncc3cnc(-c4cnn(CC(F)(F)F)c4)cc32)nc1N1CCNC[C@@H](O)C1
InChIInChI=1S/C22H23F3N8O2/c1-35-19-2-3-20(30-21(19)31-5-4-26-10-16(34)12-31)33-18-6-17(27-7-14(18)8-29-33)15-9-28-32(11-15)13-22(23,24)25/h2-3,6-9,11,16,26,34H,4-5,10,12-13H2,1H3/t16-/m1/s1
InChIKeyWLBVZYXAXNRNOX-MRXNPFEDSA-N
MW488.47 g/mol
LogP2.02
Rot. Bonds5

About (6R)-1-[3-methoxy-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-[3-methoxy-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 72714578) has the molecular formula C22H23F3N8O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is (6R)-1-[3-methoxy-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-[3-methoxy-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 CID72714578
Molecular FormulaC22H23F3N8O2
Molecular Weight488.47 g/mol
Exact Mass488.19
IUPAC Name(6R)-1-[3-methoxy-6-[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-1,4-diazepan-6-ol
SMILESCOc1ccc(-n2ncc3cnc(-c4cnn(CC(F)(F)F)c4)cc32)nc1N1CCNC[C@@H](O)C1
InChIInChI=1S/C22H23F3N8O2/c1-35-19-2-3-20(30-21(19)31-5-4-26-10-16(34)12-31)33-18-6-17(27-7-14(18)8-29-33)15-9-28-32(11-15)13-22(23,24)25/h2-3,6-9,11,16,26,34H,4-5,10,12-13H2,1H3/t16-/m1/s1
InChIKeyWLBVZYXAXNRNOX-MRXNPFEDSA-N
XLogP2.02
TPSA106.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[3-methoxy-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-[3-methoxy-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 72714578) is (6R)-1-[3-methoxy-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-[3-methoxy-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-[3-methoxy-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 COc1ccc(-n2ncc3cnc(-c4cnn(CC(F)(F)F)c4)cc32)nc1N1CCNC[C@@H](O)C1.
What is the InChIKey of (6R)-1-[3-methoxy-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 WLBVZYXAXNRNOX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23F3N8O2/c1-35-19-2-3-20(30-21(19)31-5-4-26-10-16(34)12-31)33-18-6-17(27-7-14(18)8-29-33)15-9-28-32(11-15)13-22(23,24)25/h2-3,6-9,11,16,26,34H,4-5,10,12-13H2,1H3/t16-/m1/s1.
What are the key properties of (6R)-1-[3-methoxy-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-[3-methoxy-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 488.47 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[3-methoxy-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 72714578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).