N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide

C33H34F3N7O2 — CID 134436563

IUPACN-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide
SMILESCCOc1cc(-c2ccc(N3CCC(CN4CCC(F)(F)C4)(NC(=O)c4cc(F)ccc4C)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C33H34F3N7O2/c1-3-45-26-15-28(30-24(16-37)18-39-43(30)19-26)23-5-7-29(38-17-23)42-12-8-32(9-13-42,20-41-11-10-33(35,36)21-41)40-31(44)27-14-25(34)6-4-22(27)2/h4-7,14-15,17-19H,3,8-13,20-21H2,1-2H3,(H,40,44)
InChIKeyPPDSCJCBOCMQQN-UHFFFAOYSA-N
MW617.68 g/mol
LogP5.22
Rot. Bonds8

About N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide

N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide (PubChem CID 134436563) has the molecular formula C33H34F3N7O2 and a molecular weight of 617.68 g/mol. Its IUPAC name is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide
PubChem CID134436563
Molecular FormulaC33H34F3N7O2
Molecular Weight617.68 g/mol
Exact Mass617.27
IUPAC NameN-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide
SMILESCCOc1cc(-c2ccc(N3CCC(CN4CCC(F)(F)C4)(NC(=O)c4cc(F)ccc4C)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C33H34F3N7O2/c1-3-45-26-15-28(30-24(16-37)18-39-43(30)19-26)23-5-7-29(38-17-23)42-12-8-32(9-13-42,20-41-11-10-33(35,36)21-41)40-31(44)27-14-25(34)6-4-22(27)2/h4-7,14-15,17-19H,3,8-13,20-21H2,1-2H3,(H,40,44)
InChIKeyPPDSCJCBOCMQQN-UHFFFAOYSA-N
XLogP5.22
TPSA98.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide 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 N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide?
The IUPAC name of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide (CID 134436563) is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide is CCOc1cc(-c2ccc(N3CCC(CN4CCC(F)(F)C4)(NC(=O)c4cc(F)ccc4C)CC3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide?
The InChIKey is PPDSCJCBOCMQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O2/c1-3-45-26-15-28(30-24(16-37)18-39-43(30)19-26)23-5-7-29(38-17-23)42-12-8-32(9-13-42,20-41-11-10-33(35,36)21-41)40-31(44)27-14-25(34)6-4-22(27)2/h4-7,14-15,17-19H,3,8-13,20-21H2,1-2H3,(H,40,44).
What are the key properties of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide?
N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide has a molecular weight of 617.68 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 134436563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).