6-[[(3S,4R)-1-(2-cyclopropylacetyl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile

C18H21N7O — CID 154767270

IUPAC6-[[(3S,4R)-1-(2-cyclopropylacetyl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCn1cnc([C@@H]2CN(C(=O)CC3CC3)C[C@H]2Nc2cncc(C#N)n2)c1
InChIInChI=1S/C18H21N7O/c1-24-9-15(21-11-24)14-8-25(18(26)4-12-2-3-12)10-16(14)23-17-7-20-6-13(5-19)22-17/h6-7,9,11-12,14,16H,2-4,8,10H2,1H3,(H,22,23)/t14-,16+/m0/s1
InChIKeyVWBBCGBUVQQSGH-GOEBONIOSA-N
MW351.41 g/mol
LogP1.29
Rot. Bonds5

About 6-[[(3S,4R)-1-(2-cyclopropylacetyl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile

6-[[(3S,4R)-1-(2-cyclopropylacetyl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 154767270) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 6-[[(3S,4R)-1-(2-cyclopropylacetyl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-[[(3S,4R)-1-(2-cyclopropylacetyl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID154767270
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name6-[[(3S,4R)-1-(2-cyclopropylacetyl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCn1cnc([C@@H]2CN(C(=O)CC3CC3)C[C@H]2Nc2cncc(C#N)n2)c1
InChIInChI=1S/C18H21N7O/c1-24-9-15(21-11-24)14-8-25(18(26)4-12-2-3-12)10-16(14)23-17-7-20-6-13(5-19)22-17/h6-7,9,11-12,14,16H,2-4,8,10H2,1H3,(H,22,23)/t14-,16+/m0/s1
InChIKeyVWBBCGBUVQQSGH-GOEBONIOSA-N
XLogP1.29
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4R)-1-(2-cyclopropylacetyl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 6-[[(3S,4R)-1-(2-cyclopropylacetyl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 154767270) is 6-[[(3S,4R)-1-(2-cyclopropylacetyl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 6-[[(3S,4R)-1-(2-cyclopropylacetyl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 6-[[(3S,4R)-1-(2-cyclopropylacetyl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile is Cn1cnc([C@@H]2CN(C(=O)CC3CC3)C[C@H]2Nc2cncc(C#N)n2)c1.
What is the InChIKey of 6-[[(3S,4R)-1-(2-cyclopropylacetyl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is VWBBCGBUVQQSGH-GOEBONIOSA-N. The full InChI is InChI=1S/C18H21N7O/c1-24-9-15(21-11-24)14-8-25(18(26)4-12-2-3-12)10-16(14)23-17-7-20-6-13(5-19)22-17/h6-7,9,11-12,14,16H,2-4,8,10H2,1H3,(H,22,23)/t14-,16+/m0/s1.
What are the key properties of 6-[[(3S,4R)-1-(2-cyclopropylacetyl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile?
6-[[(3S,4R)-1-(2-cyclopropylacetyl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 351.41 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,4R)-1-(2-cyclopropylacetyl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 154767270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).