N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride

C25H25ClFN5OS — CID 155553782

IUPACN-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride
SMILESCl.Cn1ncc(-c2ccncc2)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
InChIInChI=1S/C25H24FN5OS.ClH/c1-31-24(20(14-29-31)16-7-10-27-11-8-16)22-5-6-23(33-22)25(32)30-21-15-28-12-9-19(21)17-3-2-4-18(26)13-17;/h2-8,10-11,13-14,19,21,28H,9,12,15H2,1H3,(H,30,32);1H/t19-,21+;/m0./s1
InChIKeyZSPWHNPTPNTYLZ-LZAGWAHOSA-N
MW498.03 g/mol
LogP4.65
Rot. Bonds5

About N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride

N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride (PubChem CID 155553782) has the molecular formula C25H25ClFN5OS and a molecular weight of 498.03 g/mol. Its IUPAC name is N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride
PubChem CID155553782
Molecular FormulaC25H25ClFN5OS
Molecular Weight498.03 g/mol
Exact Mass497.15
IUPAC NameN-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride
SMILESCl.Cn1ncc(-c2ccncc2)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
InChIInChI=1S/C25H24FN5OS.ClH/c1-31-24(20(14-29-31)16-7-10-27-11-8-16)22-5-6-23(33-22)25(32)30-21-15-28-12-9-19(21)17-3-2-4-18(26)13-17;/h2-8,10-11,13-14,19,21,28H,9,12,15H2,1H3,(H,30,32);1H/t19-,21+;/m0./s1
InChIKeyZSPWHNPTPNTYLZ-LZAGWAHOSA-N
XLogP4.65
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride (CID 155553782) is N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride is Cl.Cn1ncc(-c2ccncc2)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1.
What is the InChIKey of N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride?
The InChIKey is ZSPWHNPTPNTYLZ-LZAGWAHOSA-N. The full InChI is InChI=1S/C25H24FN5OS.ClH/c1-31-24(20(14-29-31)16-7-10-27-11-8-16)22-5-6-23(33-22)25(32)30-21-15-28-12-9-19(21)17-3-2-4-18(26)13-17;/h2-8,10-11,13-14,19,21,28H,9,12,15H2,1H3,(H,30,32);1H/t19-,21+;/m0./s1.
What are the key properties of N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride?
N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 498.03 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 155553782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).