(1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide

C19H25N7O2 — CID 163318882

IUPAC(1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCc2ncc[nH]2)C[C@H]1Nc1nccnc1C#N
InChIInChI=1S/C19H25N7O2/c1-2-9-28-16-4-3-13(19(27)25-12-17-22-6-7-23-17)10-14(16)26-18-15(11-20)21-5-8-24-18/h5-8,13-14,16H,2-4,9-10,12H2,1H3,(H,22,23)(H,24,26)(H,25,27)/t13-,14+,16+/m0/s1
InChIKeyJIRSBLXDOARLNC-SQWLQELKSA-N
MW383.46 g/mol
LogP1.76
Rot. Bonds8

About (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide

(1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide (PubChem CID 163318882) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide
PubChem CID163318882
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name(1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCc2ncc[nH]2)C[C@H]1Nc1nccnc1C#N
InChIInChI=1S/C19H25N7O2/c1-2-9-28-16-4-3-13(19(27)25-12-17-22-6-7-23-17)10-14(16)26-18-15(11-20)21-5-8-24-18/h5-8,13-14,16H,2-4,9-10,12H2,1H3,(H,22,23)(H,24,26)(H,25,27)/t13-,14+,16+/m0/s1
InChIKeyJIRSBLXDOARLNC-SQWLQELKSA-N
XLogP1.76
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide (CID 163318882) is (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide is CCCO[C@@H]1CC[C@H](C(=O)NCc2ncc[nH]2)C[C@H]1Nc1nccnc1C#N.
What is the InChIKey of (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide?
The InChIKey is JIRSBLXDOARLNC-SQWLQELKSA-N. The full InChI is InChI=1S/C19H25N7O2/c1-2-9-28-16-4-3-13(19(27)25-12-17-22-6-7-23-17)10-14(16)26-18-15(11-20)21-5-8-24-18/h5-8,13-14,16H,2-4,9-10,12H2,1H3,(H,22,23)(H,24,26)(H,25,27)/t13-,14+,16+/m0/s1.
What are the key properties of (1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide?
(1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide has a molecular weight of 383.46 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 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]-N-(1H-imidazol-2-ylmethyl)-4-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 163318882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).