1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(trifluoromethoxy)pyridin-2-one

C21H21F3N6O2 — CID 171100945

IUPAC1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(trifluoromethoxy)pyridin-2-one
SMILESCc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4cccc(OC(F)(F)F)c4=O)cn3)C2)cn1
InChIInChI=1S/C21H21F3N6O2/c1-13-10-26-19(12-25-13)29-15-5-4-14(9-15)28-18-7-6-16(11-27-18)30-8-2-3-17(20(30)31)32-21(22,23)24/h2-3,6-8,10-12,14-15H,4-5,9H2,1H3,(H,26,29)(H,27,28)/t14-,15-/m0/s1
InChIKeyWQKWKZJIGXGILE-GJZGRUSLSA-N
MW446.43 g/mol
LogP3.67
Rot. Bonds6

About 1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(trifluoromethoxy)pyridin-2-one

1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(trifluoromethoxy)pyridin-2-one (PubChem CID 171100945) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(trifluoromethoxy)pyridin-2-one.

Molecular Properties

Compound Name1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(trifluoromethoxy)pyridin-2-one
PubChem CID171100945
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(trifluoromethoxy)pyridin-2-one
SMILESCc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4cccc(OC(F)(F)F)c4=O)cn3)C2)cn1
InChIInChI=1S/C21H21F3N6O2/c1-13-10-26-19(12-25-13)29-15-5-4-14(9-15)28-18-7-6-16(11-27-18)30-8-2-3-17(20(30)31)32-21(22,23)24/h2-3,6-8,10-12,14-15H,4-5,9H2,1H3,(H,26,29)(H,27,28)/t14-,15-/m0/s1
InChIKeyWQKWKZJIGXGILE-GJZGRUSLSA-N
XLogP3.67
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(1-methylpyrazol-4-yl)pyridin-2-one
CID 171100734
tert-butyl N-[(1S,3S)-3-[[5-[3-(difluoromethoxy)-2-oxo-1-pyridinyl]-2-pyridinyl]amino]cyclopentyl]carbamate
CID 171767457
1-[6-(cyclopentylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one;5-methylpyrazin-2-amine;molecular hydrogen
CID 171100619
2-bromo-6-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]thieno[2,3-c]pyridin-7-one
CID 177336020
1-[6-[[(1S,3S)-3-aminocyclopentyl]amino]-3-pyridinyl]-2-oxopyridine-3-carbonitrile
CID 171100601
1-methyl-5-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyrrolo[3,2-c]pyridin-4-one
CID 177336126
1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
CID 171100697
1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
CID 171100937
sodium;1-[6-(cyclopentylamino)-3-pyridinyl]-3-methoxypyridin-2-one;5-(difluoromethoxy)-2H-pyrazin-2-ide
CID 171100958
1-[6-[[(1S,3S)-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
CID 171767458
trans-(1S,3S)-3-N-[5-[2-fluoro-6-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopentane-1,3-diamine
CID 171801036
1-[6-(methylamino)-3-pyridinyl]-3-(trifluoromethyl)pyridin-2-one
CID 138648730

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(trifluoromethoxy)pyridin-2-one?
The IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(trifluoromethoxy)pyridin-2-one (CID 171100945) is 1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(trifluoromethoxy)pyridin-2-one.
What is the SMILES notation for 1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(trifluoromethoxy)pyridin-2-one?
The canonical SMILES for 1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(trifluoromethoxy)pyridin-2-one is Cc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4cccc(OC(F)(F)F)c4=O)cn3)C2)cn1.
What is the InChIKey of 1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(trifluoromethoxy)pyridin-2-one?
The InChIKey is WQKWKZJIGXGILE-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-13-10-26-19(12-25-13)29-15-5-4-14(9-15)28-18-7-6-16(11-27-18)30-8-2-3-17(20(30)31)32-21(22,23)24/h2-3,6-8,10-12,14-15H,4-5,9H2,1H3,(H,26,29)(H,27,28)/t14-,15-/m0/s1.
What are the key properties of 1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(trifluoromethoxy)pyridin-2-one?
1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(trifluoromethoxy)pyridin-2-one has a molecular weight of 446.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1S,3S)-3-[(5-methylpyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-3-(trifluoromethoxy)pyridin-2-one is sourced from PubChem (CID 171100945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).