4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile

C44H44F4N10O3 — CID 146463712

IUPAC4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(cnn3CC3(F)CCNC3)nc2OCCC2CC2)cc1.N#Cc1ccc(-c2cc3c(cnn3C[C@@H]3CNCCO3)nc2OCCC(F)(F)F)cc1
InChIInChI=1S/C23H24FN5O.C21H20F3N5O2/c24-23(8-9-26-14-23)15-29-21-11-19(18-5-3-17(12-25)4-6-18)22(28-20(21)13-27-29)30-10-7-16-1-2-16;22-21(23,24)5-7-31-20-17(15-3-1-14(10-25)2-4-15)9-19-18(28-20)12-27-29(19)13-16-11-26-6-8-30-16/h3-6,11,13,16,26H,1-2,7-10,14-15H2;1-4,9,12,16,26H,5-8,11,13H2/t;16-/m.0/s1
InChIKeyJVBKCDKAQGTICE-SFVHDIHTSA-N
MW836.89 g/mol
LogP7.14
Rot. Bonds13

About 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile

4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile (PubChem CID 146463712) has the molecular formula C44H44F4N10O3 and a molecular weight of 836.89 g/mol. Its IUPAC name is 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
PubChem CID146463712
Molecular FormulaC44H44F4N10O3
Molecular Weight836.89 g/mol
Exact Mass836.35
IUPAC Name4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(cnn3CC3(F)CCNC3)nc2OCCC2CC2)cc1.N#Cc1ccc(-c2cc3c(cnn3C[C@@H]3CNCCO3)nc2OCCC(F)(F)F)cc1
InChIInChI=1S/C23H24FN5O.C21H20F3N5O2/c24-23(8-9-26-14-23)15-29-21-11-19(18-5-3-17(12-25)4-6-18)22(28-20(21)13-27-29)30-10-7-16-1-2-16;22-21(23,24)5-7-31-20-17(15-3-1-14(10-25)2-4-15)9-19-18(28-20)12-27-29(19)13-16-11-26-6-8-30-16/h3-6,11,13,16,26H,1-2,7-10,14-15H2;1-4,9,12,16,26H,5-8,11,13H2/t;16-/m.0/s1
InChIKeyJVBKCDKAQGTICE-SFVHDIHTSA-N
XLogP7.14
TPSA160.75 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.89
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile (CID 146463712) is 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile is N#Cc1ccc(-c2cc3c(cnn3CC3(F)CCNC3)nc2OCCC2CC2)cc1.N#Cc1ccc(-c2cc3c(cnn3C[C@@H]3CNCCO3)nc2OCCC(F)(F)F)cc1.
What is the InChIKey of 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
The InChIKey is JVBKCDKAQGTICE-SFVHDIHTSA-N. The full InChI is InChI=1S/C23H24FN5O.C21H20F3N5O2/c24-23(8-9-26-14-23)15-29-21-11-19(18-5-3-17(12-25)4-6-18)22(28-20(21)13-27-29)30-10-7-16-1-2-16;22-21(23,24)5-7-31-20-17(15-3-1-14(10-25)2-4-15)9-19-18(28-20)12-27-29(19)13-16-11-26-6-8-30-16/h3-6,11,13,16,26H,1-2,7-10,14-15H2;1-4,9,12,16,26H,5-8,11,13H2/t;16-/m.0/s1.
What are the key properties of 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile?
4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile has a molecular weight of 836.89 g/mol, XLogP of 7.14, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(3,3,3-trifluoropropoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 146463712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).