N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C23H23F4N5O2 — CID 121365050

IUPACN-[(2-fluoro-3-methoxyphenyl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(Cc3ccc(N4CCCC4)nc3)nc2C(F)(F)F)c1F
InChIInChI=1S/C23H23F4N5O2/c1-34-18-6-4-5-16(20(18)24)12-29-22(33)17-14-32(30-21(17)23(25,26)27)13-15-7-8-19(28-11-15)31-9-2-3-10-31/h4-8,11,14H,2-3,9-10,12-13H2,1H3,(H,29,33)
InChIKeyCWABZPWKGAMQLS-UHFFFAOYSA-N
MW477.46 g/mol
LogP4.02
Rot. Bonds7

About N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 121365050) has the molecular formula C23H23F4N5O2 and a molecular weight of 477.46 g/mol. Its IUPAC name is N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-fluoro-3-methoxyphenyl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID121365050
Molecular FormulaC23H23F4N5O2
Molecular Weight477.46 g/mol
Exact Mass477.18
IUPAC NameN-[(2-fluoro-3-methoxyphenyl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(Cc3ccc(N4CCCC4)nc3)nc2C(F)(F)F)c1F
InChIInChI=1S/C23H23F4N5O2/c1-34-18-6-4-5-16(20(18)24)12-29-22(33)17-14-32(30-21(17)23(25,26)27)13-15-7-8-19(28-11-15)31-9-2-3-10-31/h4-8,11,14H,2-3,9-10,12-13H2,1H3,(H,29,33)
InChIKeyCWABZPWKGAMQLS-UHFFFAOYSA-N
XLogP4.02
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 121365050) is N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is COc1cccc(CNC(=O)c2cn(Cc3ccc(N4CCCC4)nc3)nc2C(F)(F)F)c1F.
What is the InChIKey of N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is CWABZPWKGAMQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5O2/c1-34-18-6-4-5-16(20(18)24)12-29-22(33)17-14-32(30-21(17)23(25,26)27)13-15-7-8-19(28-11-15)31-9-2-3-10-31/h4-8,11,14H,2-3,9-10,12-13H2,1H3,(H,29,33).
What are the key properties of N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 477.46 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 121365050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).