3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide

C27H31N5O2 — CID 149359612

IUPAC3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide
SMILESCC(C)c1ccc(C(=O)C[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccccc4)n3)C2)cc1
InChIInChI=1S/C27H31N5O2/c1-18(2)20-10-12-21(13-11-20)23(33)15-19-7-6-14-32(17-19)24-16-29-25(26(28)34)27(31-24)30-22-8-4-3-5-9-22/h3-5,8-13,16,18-19H,6-7,14-15,17H2,1-2H3,(H2,28,34)(H,30,31)/t19-/m0/s1
InChIKeyYHQMKDSUMRPGQJ-IBGZPJMESA-N
MW457.58 g/mol
LogP4.93
Rot. Bonds8

About 3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide

3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 149359612) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID149359612
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide
SMILESCC(C)c1ccc(C(=O)C[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccccc4)n3)C2)cc1
InChIInChI=1S/C27H31N5O2/c1-18(2)20-10-12-21(13-11-20)23(33)15-19-7-6-14-32(17-19)24-16-29-25(26(28)34)27(31-24)30-22-8-4-3-5-9-22/h3-5,8-13,16,18-19H,6-7,14-15,17H2,1-2H3,(H2,28,34)(H,30,31)/t19-/m0/s1
InChIKeyYHQMKDSUMRPGQJ-IBGZPJMESA-N
XLogP4.93
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3R)-3-aminopiperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide;3-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[(3S)-3-phenacylpiperidin-1-yl]pyrazine-2-carboxamide
CID 158930475
5-[(3S)-3-[2-(3-methylphenyl)-2-oxoethyl]piperidin-1-yl]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
CID 157434916
4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid
CID 146558558
2-(methylamino)-6-[(3S)-3-phenacylpiperidin-1-yl]pyridine-3-carboxamide
CID 147548956
3-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[3-[(4-propan-2-ylbenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 135361534
3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 123257057
3-(4-methylsulfonylanilino)-5-[3-(phenylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 135362018
5-(3-acetamidopiperidin-1-yl)-3-(4-fluoroanilino)pyrazine-2-carboxamide
CID 123243171
3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 152784455
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-(dimethylsulfamoylmethyl)piperidin-1-yl]pyrazine-2-carboxamide
CID 159998183
5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118115154
5-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118114831

Frequently Asked Questions

What is the IUPAC name of 3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide (CID 149359612) is 3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide is CC(C)c1ccc(C(=O)C[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccccc4)n3)C2)cc1.
What is the InChIKey of 3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is YHQMKDSUMRPGQJ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N5O2/c1-18(2)20-10-12-21(13-11-20)23(33)15-19-7-6-14-32(17-19)24-16-29-25(26(28)34)27(31-24)30-22-8-4-3-5-9-22/h3-5,8-13,16,18-19H,6-7,14-15,17H2,1-2H3,(H2,28,34)(H,30,31)/t19-/m0/s1.
What are the key properties of 3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide?
3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5-[(3S)-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 149359612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).