N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H21Cl2F3N6O — CID 164614581

IUPACN-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)Nc2cncc(-c3cc(Cl)cc(Cl)c3)c2N2CCC(N)CC2)c1C(F)(F)F
InChIInChI=1S/C22H21Cl2F3N6O/c1-32-20(22(25,26)27)17(10-30-32)21(34)31-18-11-29-9-16(12-6-13(23)8-14(24)7-12)19(18)33-4-2-15(28)3-5-33/h6-11,15H,2-5,28H2,1H3,(H,31,34)
InChIKeyPZYGPMIBLQNMOM-UHFFFAOYSA-N
MW513.35 g/mol
LogP4.99
Rot. Bonds4

About N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 164614581) has the molecular formula C22H21Cl2F3N6O and a molecular weight of 513.35 g/mol. Its IUPAC name is N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID164614581
Molecular FormulaC22H21Cl2F3N6O
Molecular Weight513.35 g/mol
Exact Mass512.11
IUPAC NameN-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)Nc2cncc(-c3cc(Cl)cc(Cl)c3)c2N2CCC(N)CC2)c1C(F)(F)F
InChIInChI=1S/C22H21Cl2F3N6O/c1-32-20(22(25,26)27)17(10-30-32)21(34)31-18-11-29-9-16(12-6-13(23)8-14(24)7-12)19(18)33-4-2-15(28)3-5-33/h6-11,15H,2-5,28H2,1H3,(H,31,34)
InChIKeyPZYGPMIBLQNMOM-UHFFFAOYSA-N
XLogP4.99
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.35
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 164614581) is N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cn1ncc(C(=O)Nc2cncc(-c3cc(Cl)cc(Cl)c3)c2N2CCC(N)CC2)c1C(F)(F)F.
What is the InChIKey of N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PZYGPMIBLQNMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N6O/c1-32-20(22(25,26)27)17(10-30-32)21(34)31-18-11-29-9-16(12-6-13(23)8-14(24)7-12)19(18)33-4-2-15(28)3-5-33/h6-11,15H,2-5,28H2,1H3,(H,31,34).
What are the key properties of N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 513.35 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dichlorophenyl)-3-pyridinyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 164614581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).