4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide

C22H23BrN6O — CID 137179104

IUPAC4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)N[C@H]2CNCC[C@@H]2c2cccc(C#N)c2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C22H23BrN6O/c1-13-17(21-18(23)11-26-29(21)2)9-19(27-13)22(30)28-20-12-25-7-6-16(20)15-5-3-4-14(8-15)10-24/h3-5,8-9,11,16,20,25,27H,6-7,12H2,1-2H3,(H,28,30)/t16-,20+/m1/s1
InChIKeyLGGUEWNCAQHTSM-UZLBHIALSA-N
MW467.37 g/mol
LogP3.23
Rot. Bonds4

About 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide

4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 137179104) has the molecular formula C22H23BrN6O and a molecular weight of 467.37 g/mol. Its IUPAC name is 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID137179104
Molecular FormulaC22H23BrN6O
Molecular Weight467.37 g/mol
Exact Mass466.11
IUPAC Name4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)N[C@H]2CNCC[C@@H]2c2cccc(C#N)c2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C22H23BrN6O/c1-13-17(21-18(23)11-26-29(21)2)9-19(27-13)22(30)28-20-12-25-7-6-16(20)15-5-3-4-14(8-15)10-24/h3-5,8-9,11,16,20,25,27H,6-7,12H2,1-2H3,(H,28,30)/t16-,20+/m1/s1
InChIKeyLGGUEWNCAQHTSM-UZLBHIALSA-N
XLogP3.23
TPSA98.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride
CID 164624412
4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3,5-dimethoxyphenyl)piperidin-3-yl]-3-propylbenzamide
CID 129037916
5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide
CID 155534728
4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide
CID 118408901
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride
CID 155548161
5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide
CID 118408875
5-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-[(3R,4R)-4-piperidin-3-ylpiperidin-3-yl]pyridine-2-carboxamide
CID 118408835
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-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]-2-fluorobenzamide;hydrochloride
CID 155558491
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-piperidin-3-yloxyphenyl]-4-chlorobenzamide
CID 66927930
3-cyano-N-(1,5-dimethylpyrazol-4-yl)benzamide
CID 19399761

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide (CID 137179104) is 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)N[C@H]2CNCC[C@@H]2c2cccc(C#N)c2)cc1-c1c(Br)cnn1C.
What is the InChIKey of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is LGGUEWNCAQHTSM-UZLBHIALSA-N. The full InChI is InChI=1S/C22H23BrN6O/c1-13-17(21-18(23)11-26-29(21)2)9-19(27-13)22(30)28-20-12-25-7-6-16(20)15-5-3-4-14(8-15)10-24/h3-5,8-9,11,16,20,25,27H,6-7,12H2,1-2H3,(H,28,30)/t16-,20+/m1/s1.
What are the key properties of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide?
4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 467.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 137179104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).