N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide

C22H23ClFN5O — CID 47074904

IUPACN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)c(-c2cccnc2)n1
InChIInChI=1S/C22H23ClFN5O/c1-28-14-16(21(27-28)15-6-5-9-25-12-15)22(30)26-13-19(29-10-2-3-11-29)20-17(23)7-4-8-18(20)24/h4-9,12,14,19H,2-3,10-11,13H2,1H3,(H,26,30)
InChIKeyLINMHYVWBHHYFD-UHFFFAOYSA-N
MW427.91 g/mol
LogP3.84
Rot. Bonds6

About N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide

N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide (PubChem CID 47074904) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide
PubChem CID47074904
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)c(-c2cccnc2)n1
InChIInChI=1S/C22H23ClFN5O/c1-28-14-16(21(27-28)15-6-5-9-25-12-15)22(30)26-13-19(29-10-2-3-11-29)20-17(23)7-4-8-18(20)24/h4-9,12,14,19H,2-3,10-11,13H2,1H3,(H,26,30)
InChIKeyLINMHYVWBHHYFD-UHFFFAOYSA-N
XLogP3.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-fluorobenzamide
CID 112506853
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 55674374
N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 39103122
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-imidazol-1-ylpropanamide
CID 51132550
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 55674795
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 166234870
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-cyclopropylpropanamide
CID 110623996
3-fluoro-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]pyridine-4-carboxamide
CID 99973037
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86990626
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 55658900
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide
CID 154801386
N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-3-chloropyridine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide (CID 47074904) is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide is Cn1cc(C(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)c(-c2cccnc2)n1.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The InChIKey is LINMHYVWBHHYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c1-28-14-16(21(27-28)15-6-5-9-25-12-15)22(30)26-13-19(29-10-2-3-11-29)20-17(23)7-4-8-18(20)24/h4-9,12,14,19H,2-3,10-11,13H2,1H3,(H,26,30).
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide?
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide has a molecular weight of 427.91 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide is sourced from PubChem (CID 47074904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).