N-[(4-chloro-2-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C23H20ClF3N6O — CID 121365099

IUPACN-[(4-chloro-2-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4cc(Cl)ccn4)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C23H20ClF3N6O/c1-15-9-30-32(11-15)12-16-2-4-17(5-3-16)13-33-14-20(21(31-33)23(25,26)27)22(34)29-10-19-8-18(24)6-7-28-19/h2-9,11,14H,10,12-13H2,1H3,(H,29,34)
InChIKeyQSGBIRDROIJUJZ-UHFFFAOYSA-N
MW488.90 g/mol
LogP4.48
Rot. Bonds7

About N-[(4-chloro-2-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(4-chloro-2-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 121365099) has the molecular formula C23H20ClF3N6O and a molecular weight of 488.90 g/mol. Its IUPAC name is N-[(4-chloro-2-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-2-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID121365099
Molecular FormulaC23H20ClF3N6O
Molecular Weight488.90 g/mol
Exact Mass488.13
IUPAC NameN-[(4-chloro-2-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4cc(Cl)ccn4)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C23H20ClF3N6O/c1-15-9-30-32(11-15)12-16-2-4-17(5-3-16)13-33-14-20(21(31-33)23(25,26)27)22(34)29-10-19-8-18(24)6-7-28-19/h2-9,11,14H,10,12-13H2,1H3,(H,29,34)
InChIKeyQSGBIRDROIJUJZ-UHFFFAOYSA-N
XLogP4.48
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.90
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(4-chloro-2-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 121365099) is N-[(4-chloro-2-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-chloro-2-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(4-chloro-2-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4cc(Cl)ccn4)c(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of N-[(4-chloro-2-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QSGBIRDROIJUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O/c1-15-9-30-32(11-15)12-16-2-4-17(5-3-16)13-33-14-20(21(31-33)23(25,26)27)22(34)29-10-19-8-18(24)6-7-28-19/h2-9,11,14H,10,12-13H2,1H3,(H,29,34).
What are the key properties of N-[(4-chloro-2-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(4-chloro-2-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 488.90 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-pyridinyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 121365099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).