5-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)pyrazine-2-carboxamide

C20H21FN6O2 — CID 166507462

IUPAC5-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)pyrazine-2-carboxamide
SMILESCc1nc2c(F)cc(NC(=O)c3cnc(N4CC[C@@H](NC5CC5)C4)cn3)cc2o1
InChIInChI=1S/C20H21FN6O2/c1-11-24-19-15(21)6-14(7-17(19)29-11)26-20(28)16-8-23-18(9-22-16)27-5-4-13(10-27)25-12-2-3-12/h6-9,12-13,25H,2-5,10H2,1H3,(H,26,28)/t13-/m1/s1
InChIKeyUDDXISZVPYDTGN-CYBMUJFWSA-N
MW396.43 g/mol
LogP2.65
Rot. Bonds5

About 5-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)pyrazine-2-carboxamide

5-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)pyrazine-2-carboxamide (PubChem CID 166507462) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 5-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)pyrazine-2-carboxamide
PubChem CID166507462
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name5-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)pyrazine-2-carboxamide
SMILESCc1nc2c(F)cc(NC(=O)c3cnc(N4CC[C@@H](NC5CC5)C4)cn3)cc2o1
InChIInChI=1S/C20H21FN6O2/c1-11-24-19-15(21)6-14(7-17(19)29-11)26-20(28)16-8-23-18(9-22-16)27-5-4-13(10-27)25-12-2-3-12/h6-9,12-13,25H,2-5,10H2,1H3,(H,26,28)/t13-/m1/s1
InChIKeyUDDXISZVPYDTGN-CYBMUJFWSA-N
XLogP2.65
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)pyrazine-2-carboxamide?
The IUPAC name of 5-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)pyrazine-2-carboxamide (CID 166507462) is 5-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)pyrazine-2-carboxamide is Cc1nc2c(F)cc(NC(=O)c3cnc(N4CC[C@@H](NC5CC5)C4)cn3)cc2o1.
What is the InChIKey of 5-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)pyrazine-2-carboxamide?
The InChIKey is UDDXISZVPYDTGN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-11-24-19-15(21)6-14(7-17(19)29-11)26-20(28)16-8-23-18(9-22-16)27-5-4-13(10-27)25-12-2-3-12/h6-9,12-13,25H,2-5,10H2,1H3,(H,26,28)/t13-/m1/s1.
What are the key properties of 5-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)pyrazine-2-carboxamide?
5-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)pyrazine-2-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(cyclopropylamino)pyrrolidin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 166507462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).