4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile

C43H43F3N10O2 — CID 122621868

IUPAC4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(cnn3C[C@H]3CCNC3)nc2OCC2CC2)cc1.N#Cc1ccc(-c2cc3c(cnn3C[C@H]3CCNC3)nc2OCCC(F)(F)F)cc1
InChIInChI=1S/C22H23N5O.C21H20F3N5O/c23-10-15-3-5-18(6-4-15)19-9-21-20(26-22(19)28-14-16-1-2-16)12-25-27(21)13-17-7-8-24-11-17;22-21(23,24)6-8-30-20-17(16-3-1-14(10-25)2-4-16)9-19-18(28-20)12-27-29(19)13-15-5-7-26-11-15/h3-6,9,12,16-17,24H,1-2,7-8,11,13-14H2;1-4,9,12,15,26H,5-8,11,13H2/t17-;15-/m00/s1
InChIKeyFMCLSNGYQAZLAT-YCCSFNTCSA-N
MW788.88 g/mol
LogP7.28
Rot. Bonds12

About 4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile

4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile (PubChem CID 122621868) has the molecular formula C43H43F3N10O2 and a molecular weight of 788.88 g/mol. Its IUPAC name is 4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
PubChem CID122621868
Molecular FormulaC43H43F3N10O2
Molecular Weight788.88 g/mol
Exact Mass788.35
IUPAC Name4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(cnn3C[C@H]3CCNC3)nc2OCC2CC2)cc1.N#Cc1ccc(-c2cc3c(cnn3C[C@H]3CCNC3)nc2OCCC(F)(F)F)cc1
InChIInChI=1S/C22H23N5O.C21H20F3N5O/c23-10-15-3-5-18(6-4-15)19-9-21-20(26-22(19)28-14-16-1-2-16)12-25-27(21)13-17-7-8-24-11-17;22-21(23,24)6-8-30-20-17(16-3-1-14(10-25)2-4-16)9-19-18(28-20)12-27-29(19)13-15-5-7-26-11-15/h3-6,9,12,16-17,24H,1-2,7-8,11,13-14H2;1-4,9,12,15,26H,5-8,11,13H2/t17-;15-/m00/s1
InChIKeyFMCLSNGYQAZLAT-YCCSFNTCSA-N
XLogP7.28
TPSA151.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.88
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile (CID 122621868) is 4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile is N#Cc1ccc(-c2cc3c(cnn3C[C@H]3CCNC3)nc2OCC2CC2)cc1.N#Cc1ccc(-c2cc3c(cnn3C[C@H]3CCNC3)nc2OCCC(F)(F)F)cc1.
What is the InChIKey of 4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
The InChIKey is FMCLSNGYQAZLAT-YCCSFNTCSA-N. The full InChI is InChI=1S/C22H23N5O.C21H20F3N5O/c23-10-15-3-5-18(6-4-15)19-9-21-20(26-22(19)28-14-16-1-2-16)12-25-27(21)13-17-7-8-24-11-17;22-21(23,24)6-8-30-20-17(16-3-1-14(10-25)2-4-16)9-19-18(28-20)12-27-29(19)13-15-5-7-26-11-15/h3-6,9,12,16-17,24H,1-2,7-8,11,13-14H2;1-4,9,12,15,26H,5-8,11,13H2/t17-;15-/m00/s1.
What are the key properties of 4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile has a molecular weight of 788.88 g/mol, XLogP of 7.28, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropylmethoxy)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 122621868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).