5-amino-N-[4-chloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide

C22H23ClFN5O — CID 140862127

IUPAC5-amino-N-[4-chloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1ncc(C(=O)Nc2ccc(Cl)cc2CN2CC[C@@H](F)C2)c1N
InChIInChI=1S/C22H23ClFN5O/c1-14-4-2-3-5-20(14)29-21(25)18(11-26-29)22(30)27-19-7-6-16(23)10-15(19)12-28-9-8-17(24)13-28/h2-7,10-11,17H,8-9,12-13,25H2,1H3,(H,27,30)/t17-/m1/s1
InChIKeyFRLFMNVAIKQHDL-QGZVFWFLSA-N
MW427.91 g/mol
LogP4.21
Rot. Bonds5

About 5-amino-N-[4-chloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide

5-amino-N-[4-chloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide (PubChem CID 140862127) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is 5-amino-N-[4-chloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-chloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
PubChem CID140862127
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC Name5-amino-N-[4-chloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1ncc(C(=O)Nc2ccc(Cl)cc2CN2CC[C@@H](F)C2)c1N
InChIInChI=1S/C22H23ClFN5O/c1-14-4-2-3-5-20(14)29-21(25)18(11-26-29)22(30)27-19-7-6-16(23)10-15(19)12-28-9-8-17(24)13-28/h2-7,10-11,17H,8-9,12-13,25H2,1H3,(H,27,30)/t17-/m1/s1
InChIKeyFRLFMNVAIKQHDL-QGZVFWFLSA-N
XLogP4.21
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-chloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[4-chloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide (CID 140862127) is 5-amino-N-[4-chloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[4-chloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[4-chloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide is Cc1ccccc1-n1ncc(C(=O)Nc2ccc(Cl)cc2CN2CC[C@@H](F)C2)c1N.
What is the InChIKey of 5-amino-N-[4-chloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is FRLFMNVAIKQHDL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c1-14-4-2-3-5-20(14)29-21(25)18(11-26-29)22(30)27-19-7-6-16(23)10-15(19)12-28-9-8-17(24)13-28/h2-7,10-11,17H,8-9,12-13,25H2,1H3,(H,27,30)/t17-/m1/s1.
What are the key properties of 5-amino-N-[4-chloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
5-amino-N-[4-chloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 427.91 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-chloro-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 140862127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).