1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen

C21H27F3N6O — CID 171100619

IUPAC1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen
SMILESCc1cnc(N)cn1.O=c1c(C(F)(F)F)cccn1-c1ccc(NC2CCCC2)nc1.[H][H].[H][H]
InChIInChI=1S/C16H16F3N3O.C5H7N3.2H2/c17-16(18,19)13-6-3-9-22(15(13)23)12-7-8-14(20-10-12)21-11-4-1-2-5-11;1-4-2-8-5(6)3-7-4;;/h3,6-11H,1-2,4-5H2,(H,20,21);2-3H,1H3,(H2,6,8);2*1H
InChIKeyQGTJXTPNSLPRBS-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.47
Rot. Bonds3

About 1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen

1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen (PubChem CID 171100619) has the molecular formula C21H27F3N6O and a molecular weight of 436.48 g/mol. Its IUPAC name is 1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen.

Molecular Properties

Compound Name1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen
PubChem CID171100619
Molecular FormulaC21H27F3N6O
Molecular Weight436.48 g/mol
Exact Mass436.22
IUPAC Name1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen
SMILESCc1cnc(N)cn1.O=c1c(C(F)(F)F)cccn1-c1ccc(NC2CCCC2)nc1.[H][H].[H][H]
InChIInChI=1S/C16H16F3N3O.C5H7N3.2H2/c17-16(18,19)13-6-3-9-22(15(13)23)12-7-8-14(20-10-12)21-11-4-1-2-5-11;1-4-2-8-5(6)3-7-4;;/h3,6-11H,1-2,4-5H2,(H,20,21);2-3H,1H3,(H2,6,8);2*1H
InChIKeyQGTJXTPNSLPRBS-UHFFFAOYSA-N
XLogP4.47
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen?
The IUPAC name of 1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen (CID 171100619) is 1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen.
What is the SMILES notation for 1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen?
The canonical SMILES for 1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen is Cc1cnc(N)cn1.O=c1c(C(F)(F)F)cccn1-c1ccc(NC2CCCC2)nc1.[H][H].[H][H].
What is the InChIKey of 1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen?
The InChIKey is QGTJXTPNSLPRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O.C5H7N3.2H2/c17-16(18,19)13-6-3-9-22(15(13)23)12-7-8-14(20-10-12)21-11-4-1-2-5-11;1-4-2-8-5(6)3-7-4;;/h3,6-11H,1-2,4-5H2,(H,20,21);2-3H,1H3,(H2,6,8);2*1H.
What are the key properties of 1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen?
1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen has a molecular weight of 436.48 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen is sourced from PubChem (CID 171100619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).