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N-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide

C22H21ClFN5O2 — CID 155881988

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide
SMILESCn1nc(CCNC(=O)c2ccccn2)c2c1CCN(C(=O)c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C22H21ClFN5O2/c1-28-20-8-11-29(22(31)14-5-6-17(24)16(23)12-14)13-15(20)18(27-28)7-10-26-21(30)19-4-2-3-9-25-19/h2-6,9,12H,7-8,10-11,13H2,1H3,(H,26,30)
InChIKeyRGICEPJICQNAGM-UHFFFAOYSA-N
MW441.89 g/mol
LogP2.78
Rot. Bonds5

About N-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide

N-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide (PubChem CID 155881988) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is N-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide
PubChem CID155881988
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC NameN-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide
SMILESCn1nc(CCNC(=O)c2ccccn2)c2c1CCN(C(=O)c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C22H21ClFN5O2/c1-28-20-8-11-29(22(31)14-5-6-17(24)16(23)12-14)13-15(20)18(27-28)7-10-26-21(30)19-4-2-3-9-25-19/h2-6,9,12H,7-8,10-11,13H2,1H3,(H,26,30)
InChIKeyRGICEPJICQNAGM-UHFFFAOYSA-N
XLogP2.78
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide?
The IUPAC name of N-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide (CID 155881988) is N-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide is Cn1nc(CCNC(=O)c2ccccn2)c2c1CCN(C(=O)c1ccc(F)c(Cl)c1)C2.
What is the InChIKey of N-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide?
The InChIKey is RGICEPJICQNAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-28-20-8-11-29(22(31)14-5-6-17(24)16(23)12-14)13-15(20)18(27-28)7-10-26-21(30)19-4-2-3-9-25-19/h2-6,9,12H,7-8,10-11,13H2,1H3,(H,26,30).
What are the key properties of N-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide?
N-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide has a molecular weight of 441.89 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 155881988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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