[(3R)-3-aminopiperidin-1-yl]-[2-(5-cyclopropyl-1-phenylpyrazol-4-yl)-1-ethylbenzimidazol-5-yl]methanone

C27H30N6O — CID 156528860

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-(5-cyclopropyl-1-phenylpyrazol-4-yl)-1-ethylbenzimidazol-5-yl]methanone
SMILESCCn1c(-c2cnn(-c3ccccc3)c2C2CC2)nc2cc(C(=O)N3CCC[C@@H](N)C3)ccc21
InChIInChI=1S/C27H30N6O/c1-2-32-24-13-12-19(27(34)31-14-6-7-20(28)17-31)15-23(24)30-26(32)22-16-29-33(25(22)18-10-11-18)21-8-4-3-5-9-21/h3-5,8-9,12-13,15-16,18,20H,2,6-7,10-11,14,17,28H2,1H3/t20-/m1/s1
InChIKeyUTOUDCXQHYIBMX-HXUWFJFHSA-N
MW454.58 g/mol
LogP4.35
Rot. Bonds5

About [(3R)-3-aminopiperidin-1-yl]-[2-(5-cyclopropyl-1-phenylpyrazol-4-yl)-1-ethylbenzimidazol-5-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-(5-cyclopropyl-1-phenylpyrazol-4-yl)-1-ethylbenzimidazol-5-yl]methanone (PubChem CID 156528860) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-(5-cyclopropyl-1-phenylpyrazol-4-yl)-1-ethylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[2-(5-cyclopropyl-1-phenylpyrazol-4-yl)-1-ethylbenzimidazol-5-yl]methanone
PubChem CID156528860
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-(5-cyclopropyl-1-phenylpyrazol-4-yl)-1-ethylbenzimidazol-5-yl]methanone
SMILESCCn1c(-c2cnn(-c3ccccc3)c2C2CC2)nc2cc(C(=O)N3CCC[C@@H](N)C3)ccc21
InChIInChI=1S/C27H30N6O/c1-2-32-24-13-12-19(27(34)31-14-6-7-20(28)17-31)15-23(24)30-26(32)22-16-29-33(25(22)18-10-11-18)21-8-4-3-5-9-21/h3-5,8-9,12-13,15-16,18,20H,2,6-7,10-11,14,17,28H2,1H3/t20-/m1/s1
InChIKeyUTOUDCXQHYIBMX-HXUWFJFHSA-N
XLogP4.35
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-aminopiperidin-1-yl)-[2-(1-ethyl-5-hydroxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 123925395
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride
CID 130366803
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(1-propan-2-ylindol-2-yl)benzimidazol-5-yl]methanone
CID 135355682
(3-aminopiperidin-1-yl)-[2-(3-ethyl-1H-indol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 137146153
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702932
6-(3-aminopiperidine-1-carbonyl)-2-(1-ethylindol-2-yl)-3-methylbenzimidazole-4-carbonitrile
CID 122703018
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methyl-7-(methylamino)benzimidazol-5-yl]methanone
CID 122703008
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride
CID 130366839
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 138492584
(3-aminopiperidin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 83733082
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 72725333
[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 122703090

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-(5-cyclopropyl-1-phenylpyrazol-4-yl)-1-ethylbenzimidazol-5-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-(5-cyclopropyl-1-phenylpyrazol-4-yl)-1-ethylbenzimidazol-5-yl]methanone (CID 156528860) is [(3R)-3-aminopiperidin-1-yl]-[2-(5-cyclopropyl-1-phenylpyrazol-4-yl)-1-ethylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-(5-cyclopropyl-1-phenylpyrazol-4-yl)-1-ethylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-(5-cyclopropyl-1-phenylpyrazol-4-yl)-1-ethylbenzimidazol-5-yl]methanone is CCn1c(-c2cnn(-c3ccccc3)c2C2CC2)nc2cc(C(=O)N3CCC[C@@H](N)C3)ccc21.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-(5-cyclopropyl-1-phenylpyrazol-4-yl)-1-ethylbenzimidazol-5-yl]methanone?
The InChIKey is UTOUDCXQHYIBMX-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30N6O/c1-2-32-24-13-12-19(27(34)31-14-6-7-20(28)17-31)15-23(24)30-26(32)22-16-29-33(25(22)18-10-11-18)21-8-4-3-5-9-21/h3-5,8-9,12-13,15-16,18,20H,2,6-7,10-11,14,17,28H2,1H3/t20-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-(5-cyclopropyl-1-phenylpyrazol-4-yl)-1-ethylbenzimidazol-5-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[2-(5-cyclopropyl-1-phenylpyrazol-4-yl)-1-ethylbenzimidazol-5-yl]methanone has a molecular weight of 454.58 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[2-(5-cyclopropyl-1-phenylpyrazol-4-yl)-1-ethylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 156528860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).