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

C24H28FN5O — CID 167185518

IUPAC4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrazolo[4,3-b]pyridin-6-yl]benzonitrile
SMILESCN1Cc2nc(OCCC3CC3)c(-c3ccc(C#N)cc3)cc2N1CC1(F)CCNC1
InChIInChI=1S/C24H28FN5O/c1-29-14-21-22(30(29)16-24(25)9-10-27-15-24)12-20(19-6-4-18(13-26)5-7-19)23(28-21)31-11-8-17-2-3-17/h4-7,12,17,27H,2-3,8-11,14-16H2,1H3
InChIKeyQKOFTWAEJVYLOC-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.67
Rot. Bonds7

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

4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrazolo[4,3-b]pyridin-6-yl]benzonitrile (PubChem CID 167185518) has the molecular formula C24H28FN5O and a molecular weight of 421.52 g/mol. Its IUPAC name is 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrazolo[4,3-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrazolo[4,3-b]pyridin-6-yl]benzonitrile
PubChem CID167185518
Molecular FormulaC24H28FN5O
Molecular Weight421.52 g/mol
Exact Mass421.23
IUPAC Name4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrazolo[4,3-b]pyridin-6-yl]benzonitrile
SMILESCN1Cc2nc(OCCC3CC3)c(-c3ccc(C#N)cc3)cc2N1CC1(F)CCNC1
InChIInChI=1S/C24H28FN5O/c1-29-14-21-22(30(29)16-24(25)9-10-27-15-24)12-20(19-6-4-18(13-26)5-7-19)23(28-21)31-11-8-17-2-3-17/h4-7,12,17,27H,2-3,8-11,14-16H2,1H3
InChIKeyQKOFTWAEJVYLOC-UHFFFAOYSA-N
XLogP3.67
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrazolo[4,3-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrazolo[4,3-b]pyridin-6-yl]benzonitrile (CID 167185518) is 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrazolo[4,3-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrazolo[4,3-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrazolo[4,3-b]pyridin-6-yl]benzonitrile is CN1Cc2nc(OCCC3CC3)c(-c3ccc(C#N)cc3)cc2N1CC1(F)CCNC1.
What is the InChIKey of 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrazolo[4,3-b]pyridin-6-yl]benzonitrile?
The InChIKey is QKOFTWAEJVYLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O/c1-29-14-21-22(30(29)16-24(25)9-10-27-15-24)12-20(19-6-4-18(13-26)5-7-19)23(28-21)31-11-8-17-2-3-17/h4-7,12,17,27H,2-3,8-11,14-16H2,1H3.
What are the key properties of 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrazolo[4,3-b]pyridin-6-yl]benzonitrile?
4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrazolo[4,3-b]pyridin-6-yl]benzonitrile has a molecular weight of 421.52 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrazolo[4,3-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 167185518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).