acetic acid;N-[(1S,2S,4S)-2-hydroxy-4-[(5-methylpyrazin-2-yl)methylcarbamoyl]cyclohexyl]-5-methylpyridine-3-carboxamide

C22H29N5O5 — CID 163341340

IUPACacetic acid;N-[(1S,2S,4S)-2-hydroxy-4-[(5-methylpyrazin-2-yl)methylcarbamoyl]cyclohexyl]-5-methylpyridine-3-carboxamide
SMILESCC(=O)O.Cc1cncc(C(=O)N[C@H]2CC[C@H](C(=O)NCc3cnc(C)cn3)C[C@@H]2O)c1
InChIInChI=1S/C20H25N5O3.C2H4O2/c1-12-5-15(9-21-7-12)20(28)25-17-4-3-14(6-18(17)26)19(27)24-11-16-10-22-13(2)8-23-16;1-2(3)4/h5,7-10,14,17-18,26H,3-4,6,11H2,1-2H3,(H,24,27)(H,25,28);1H3,(H,3,4)/t14-,17-,18-;/m0./s1
InChIKeyGNDUEIGEQOQTQA-NZZVAKLFSA-N
MW443.50 g/mol
LogP1.16
Rot. Bonds5

About acetic acid;N-[(1S,2S,4S)-2-hydroxy-4-[(5-methylpyrazin-2-yl)methylcarbamoyl]cyclohexyl]-5-methylpyridine-3-carboxamide

acetic acid;N-[(1S,2S,4S)-2-hydroxy-4-[(5-methylpyrazin-2-yl)methylcarbamoyl]cyclohexyl]-5-methylpyridine-3-carboxamide (PubChem CID 163341340) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is acetic acid;N-[(1S,2S,4S)-2-hydroxy-4-[(5-methylpyrazin-2-yl)methylcarbamoyl]cyclohexyl]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound Nameacetic acid;N-[(1S,2S,4S)-2-hydroxy-4-[(5-methylpyrazin-2-yl)methylcarbamoyl]cyclohexyl]-5-methylpyridine-3-carboxamide
PubChem CID163341340
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Nameacetic acid;N-[(1S,2S,4S)-2-hydroxy-4-[(5-methylpyrazin-2-yl)methylcarbamoyl]cyclohexyl]-5-methylpyridine-3-carboxamide
SMILESCC(=O)O.Cc1cncc(C(=O)N[C@H]2CC[C@H](C(=O)NCc3cnc(C)cn3)C[C@@H]2O)c1
InChIInChI=1S/C20H25N5O3.C2H4O2/c1-12-5-15(9-21-7-12)20(28)25-17-4-3-14(6-18(17)26)19(27)24-11-16-10-22-13(2)8-23-16;1-2(3)4/h5,7-10,14,17-18,26H,3-4,6,11H2,1-2H3,(H,24,27)(H,25,28);1H3,(H,3,4)/t14-,17-,18-;/m0./s1
InChIKeyGNDUEIGEQOQTQA-NZZVAKLFSA-N
XLogP1.16
TPSA154.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 63006041
N-[(1R,2R)-2-aminocyclobutyl]-5-methylpyridine-3-carboxamide
CID 175896521
cis-(1S,3R)-3-[[methyl(phenyl)carbamoyl]amino]-N-[(5-methylpyrazin-2-yl)methyl]cyclopentane-1-carboxamide
CID 70723943
3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]cyclohexyl]benzamide
CID 155917710
3-methyl-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 23530641
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-5-methylpyridine-3-carboxamide
CID 110125585
N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-5-methylpyridine-3-carboxamide
CID 110125986
N-[(1S,2S,4S)-2-hydroxy-4-[(3-propyl-1,2-oxazol-5-yl)methylcarbamoyl]cyclohexyl]-1H-imidazole-5-carboxamide
CID 162625910
5-[(5-methylpyrazin-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688468
3,5-dibromo-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 114023576
5,6-dichloro-N-[(5-methylpyrazin-2-yl)methyl]pyridine-3-carboxamide
CID 62847930
(5-methylpyrazin-2-yl)methylurea
CID 62845946

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[(1S,2S,4S)-2-hydroxy-4-[(5-methylpyrazin-2-yl)methylcarbamoyl]cyclohexyl]-5-methylpyridine-3-carboxamide?
The IUPAC name of acetic acid;N-[(1S,2S,4S)-2-hydroxy-4-[(5-methylpyrazin-2-yl)methylcarbamoyl]cyclohexyl]-5-methylpyridine-3-carboxamide (CID 163341340) is acetic acid;N-[(1S,2S,4S)-2-hydroxy-4-[(5-methylpyrazin-2-yl)methylcarbamoyl]cyclohexyl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for acetic acid;N-[(1S,2S,4S)-2-hydroxy-4-[(5-methylpyrazin-2-yl)methylcarbamoyl]cyclohexyl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for acetic acid;N-[(1S,2S,4S)-2-hydroxy-4-[(5-methylpyrazin-2-yl)methylcarbamoyl]cyclohexyl]-5-methylpyridine-3-carboxamide is CC(=O)O.Cc1cncc(C(=O)N[C@H]2CC[C@H](C(=O)NCc3cnc(C)cn3)C[C@@H]2O)c1.
What is the InChIKey of acetic acid;N-[(1S,2S,4S)-2-hydroxy-4-[(5-methylpyrazin-2-yl)methylcarbamoyl]cyclohexyl]-5-methylpyridine-3-carboxamide?
The InChIKey is GNDUEIGEQOQTQA-NZZVAKLFSA-N. The full InChI is InChI=1S/C20H25N5O3.C2H4O2/c1-12-5-15(9-21-7-12)20(28)25-17-4-3-14(6-18(17)26)19(27)24-11-16-10-22-13(2)8-23-16;1-2(3)4/h5,7-10,14,17-18,26H,3-4,6,11H2,1-2H3,(H,24,27)(H,25,28);1H3,(H,3,4)/t14-,17-,18-;/m0./s1.
What are the key properties of acetic acid;N-[(1S,2S,4S)-2-hydroxy-4-[(5-methylpyrazin-2-yl)methylcarbamoyl]cyclohexyl]-5-methylpyridine-3-carboxamide?
acetic acid;N-[(1S,2S,4S)-2-hydroxy-4-[(5-methylpyrazin-2-yl)methylcarbamoyl]cyclohexyl]-5-methylpyridine-3-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(1S,2S,4S)-2-hydroxy-4-[(5-methylpyrazin-2-yl)methylcarbamoyl]cyclohexyl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 163341340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).