(1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide

C19H22N6O2 — CID 162637407

IUPAC(1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
SMILESCO[C@@H]1CC[C@H](C(=O)NCc2ccncc2)C[C@H]1Nc1nccnc1C#N
InChIInChI=1S/C19H22N6O2/c1-27-17-3-2-14(19(26)24-12-13-4-6-21-7-5-13)10-15(17)25-18-16(11-20)22-8-9-23-18/h4-9,14-15,17H,2-3,10,12H2,1H3,(H,23,25)(H,24,26)/t14-,15+,17+/m0/s1
InChIKeyAGZSGIZSRPFROB-ZMSDIMECSA-N
MW366.43 g/mol
LogP1.66
Rot. Bonds6

About (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide

(1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 162637407) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
PubChem CID162637407
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name(1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
SMILESCO[C@@H]1CC[C@H](C(=O)NCc2ccncc2)C[C@H]1Nc1nccnc1C#N
InChIInChI=1S/C19H22N6O2/c1-27-17-3-2-14(19(26)24-12-13-4-6-21-7-5-13)10-15(17)25-18-16(11-20)22-8-9-23-18/h4-9,14-15,17H,2-3,10,12H2,1H3,(H,23,25)(H,24,26)/t14-,15+,17+/m0/s1
InChIKeyAGZSGIZSRPFROB-ZMSDIMECSA-N
XLogP1.66
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide
CID 163318882
N-[(1R,2R,5S)-2-methoxy-5-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 162632393
2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide
CID 155500637
1-N-[(4-fluorophenyl)methyl]-4-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148415
4-N-cyclohexyl-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109146108
4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide
CID 135094441
(1S,3R,4R)-3-[(5-cyano-2-pyridinyl)amino]-4-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 163306918
(1S,3R,4R)-3-amino-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 155940425
(1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
CID 157018454
4-N-(2-methoxyphenyl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148921
4-N-[(2-methylphenyl)methyl]-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147996
N-[(2-methoxy-4-pyridinyl)methyl]cyclopropanecarboxamide
CID 60715595

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide (CID 162637407) is (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide is CO[C@@H]1CC[C@H](C(=O)NCc2ccncc2)C[C@H]1Nc1nccnc1C#N.
What is the InChIKey of (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is AGZSGIZSRPFROB-ZMSDIMECSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-27-17-3-2-14(19(26)24-12-13-4-6-21-7-5-13)10-15(17)25-18-16(11-20)22-8-9-23-18/h4-9,14-15,17H,2-3,10,12H2,1H3,(H,23,25)(H,24,26)/t14-,15+,17+/m0/s1.
What are the key properties of (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide?
(1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 366.43 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 162637407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).