N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide

C29H28F2N6O3 — CID 134435009

IUPACN-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide
SMILESCC(C)(O)COc1cc(-c2ccc(N3CC[C@](C)(NC(=O)c4c(F)cccc4F)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C29H28F2N6O3/c1-28(2,39)17-40-20-11-21(26-19(12-32)14-34-37(26)15-20)18-7-8-24(33-13-18)36-10-9-29(3,16-36)35-27(38)25-22(30)5-4-6-23(25)31/h4-8,11,13-15,39H,9-10,16-17H2,1-3H3,(H,35,38)/t29-/m0/s1
InChIKeySABGODHGLPWVKI-LJAQVGFWSA-N
MW546.58 g/mol
LogP4.09
Rot. Bonds7

About N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide

N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide (PubChem CID 134435009) has the molecular formula C29H28F2N6O3 and a molecular weight of 546.58 g/mol. Its IUPAC name is N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide
PubChem CID134435009
Molecular FormulaC29H28F2N6O3
Molecular Weight546.58 g/mol
Exact Mass546.22
IUPAC NameN-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide
SMILESCC(C)(O)COc1cc(-c2ccc(N3CC[C@](C)(NC(=O)c4c(F)cccc4F)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C29H28F2N6O3/c1-28(2,39)17-40-20-11-21(26-19(12-32)14-34-37(26)15-20)18-7-8-24(33-13-18)36-10-9-29(3,16-36)35-27(38)25-22(30)5-4-6-23(25)31/h4-8,11,13-15,39H,9-10,16-17H2,1-3H3,(H,35,38)/t29-/m0/s1
InChIKeySABGODHGLPWVKI-LJAQVGFWSA-N
XLogP4.09
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide (CID 134435009) is N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide is CC(C)(O)COc1cc(-c2ccc(N3CC[C@](C)(NC(=O)c4c(F)cccc4F)C3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide?
The InChIKey is SABGODHGLPWVKI-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H28F2N6O3/c1-28(2,39)17-40-20-11-21(26-19(12-32)14-34-37(26)15-20)18-7-8-24(33-13-18)36-10-9-29(3,16-36)35-27(38)25-22(30)5-4-6-23(25)31/h4-8,11,13-15,39H,9-10,16-17H2,1-3H3,(H,35,38)/t29-/m0/s1.
What are the key properties of N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide?
N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide has a molecular weight of 546.58 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 134435009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).