N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride

C24H31Cl2FN6OS — CID 155530853

IUPACN-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride
SMILESCc1nn(-c2ccc(F)cn2)cc1C(=O)Nc1nc(C2CCC2)c(CCN2CCCCC2)s1.Cl.Cl
InChIInChI=1S/C24H29FN6OS.2ClH/c1-16-19(15-31(29-16)21-9-8-18(25)14-26-21)23(32)28-24-27-22(17-6-5-7-17)20(33-24)10-13-30-11-3-2-4-12-30;;/h8-9,14-15,17H,2-7,10-13H2,1H3,(H,27,28,32);2*1H
InChIKeyMQLIWQBORGMEKD-UHFFFAOYSA-N
MW541.52 g/mol
LogP5.56
Rot. Bonds7

About N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride

N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride (PubChem CID 155530853) has the molecular formula C24H31Cl2FN6OS and a molecular weight of 541.52 g/mol. Its IUPAC name is N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride
PubChem CID155530853
Molecular FormulaC24H31Cl2FN6OS
Molecular Weight541.52 g/mol
Exact Mass540.16
IUPAC NameN-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride
SMILESCc1nn(-c2ccc(F)cn2)cc1C(=O)Nc1nc(C2CCC2)c(CCN2CCCCC2)s1.Cl.Cl
InChIInChI=1S/C24H29FN6OS.2ClH/c1-16-19(15-31(29-16)21-9-8-18(25)14-26-21)23(32)28-24-27-22(17-6-5-7-17)20(33-24)10-13-30-11-3-2-4-12-30;;/h8-9,14-15,17H,2-7,10-13H2,1H3,(H,27,28,32);2*1H
InChIKeyMQLIWQBORGMEKD-UHFFFAOYSA-N
XLogP5.56
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride (CID 155530853) is N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride is Cc1nn(-c2ccc(F)cn2)cc1C(=O)Nc1nc(C2CCC2)c(CCN2CCCCC2)s1.Cl.Cl.
What is the InChIKey of N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride?
The InChIKey is MQLIWQBORGMEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6OS.2ClH/c1-16-19(15-31(29-16)21-9-8-18(25)14-26-21)23(32)28-24-27-22(17-6-5-7-17)20(33-24)10-13-30-11-3-2-4-12-30;;/h8-9,14-15,17H,2-7,10-13H2,1H3,(H,27,28,32);2*1H.
What are the key properties of N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride?
N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride has a molecular weight of 541.52 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclobutyl-5-(2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]-1-(5-fluoro-2-pyridinyl)-3-methylpyrazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 155530853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).