4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride

C22H20BrClF4N4O — CID 164624412

IUPAC4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride
SMILESCl.Cn1ncc(Br)c1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C22H19BrF4N4O.ClH/c1-31-21(15(23)9-29-31)13-7-18(26)14(8-17(13)25)22(32)30-20-10-28-5-4-12(20)11-2-3-16(24)19(27)6-11;/h2-3,6-9,12,20,28H,4-5,10H2,1H3,(H,30,32);1H/t12-,20+;/m0./s1
InChIKeyQKEQHWMPHQVUQR-XVHUJMMASA-N
MW547.78 g/mol
LogP4.70
Rot. Bonds4

About 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride

4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride (PubChem CID 164624412) has the molecular formula C22H20BrClF4N4O and a molecular weight of 547.78 g/mol. Its IUPAC name is 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride.

Molecular Properties

Compound Name4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride
PubChem CID164624412
Molecular FormulaC22H20BrClF4N4O
Molecular Weight547.78 g/mol
Exact Mass546.04
IUPAC Name4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride
SMILESCl.Cn1ncc(Br)c1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C22H19BrF4N4O.ClH/c1-31-21(15(23)9-29-31)13-7-18(26)14(8-17(13)25)22(32)30-20-10-28-5-4-12(20)11-2-3-16(24)19(27)6-11;/h2-3,6-9,12,20,28H,4-5,10H2,1H3,(H,30,32);1H/t12-,20+;/m0./s1
InChIKeyQKEQHWMPHQVUQR-XVHUJMMASA-N
XLogP4.70
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.78
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide
CID 155567065
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride
CID 164614857
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]-2-fluorobenzamide;hydrochloride
CID 155558491
4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide
CID 137179104
4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide
CID 129037916
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 169098707
2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
CID 155555262
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride
CID 155548161
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid
CID 172720944
bis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid
CID 146585985
4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide
CID 118408901
5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide
CID 155534728

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride?
The IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride (CID 164624412) is 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride.
What is the SMILES notation for 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride?
The canonical SMILES for 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride is Cl.Cn1ncc(Br)c1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1F.
What is the InChIKey of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride?
The InChIKey is QKEQHWMPHQVUQR-XVHUJMMASA-N. The full InChI is InChI=1S/C22H19BrF4N4O.ClH/c1-31-21(15(23)9-29-31)13-7-18(26)14(8-17(13)25)22(32)30-20-10-28-5-4-12(20)11-2-3-16(24)19(27)6-11;/h2-3,6-9,12,20,28H,4-5,10H2,1H3,(H,30,32);1H/t12-,20+;/m0./s1.
What are the key properties of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride?
4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride has a molecular weight of 547.78 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride is sourced from PubChem (CID 164624412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).