7,8-difluoro-4-[[2-[(2S)-3,3,3-trifluoro-2-methylpropyl]imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one

C19H14F5N5O — CID 135276528

IUPAC7,8-difluoro-4-[[2-[(2S)-3,3,3-trifluoro-2-methylpropyl]imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one
SMILESC[C@@H](Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12)C(F)(F)F
InChIInChI=1S/C19H14F5N5O/c1-9(19(22,23)24)6-13-27-17-18(26-5-4-25-17)29(13)8-10-7-14(30)28-16-11(10)2-3-12(20)15(16)21/h2-5,7,9H,6,8H2,1H3,(H,28,30)/t9-/m0/s1
InChIKeyDCTPLHPCBABAAU-VIFPVBQESA-N
MW423.35 g/mol
LogP3.74
Rot. Bonds4

About 7,8-difluoro-4-[[2-[(2S)-3,3,3-trifluoro-2-methylpropyl]imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one

7,8-difluoro-4-[[2-[(2S)-3,3,3-trifluoro-2-methylpropyl]imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one (PubChem CID 135276528) has the molecular formula C19H14F5N5O and a molecular weight of 423.35 g/mol. Its IUPAC name is 7,8-difluoro-4-[[2-[(2S)-3,3,3-trifluoro-2-methylpropyl]imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name7,8-difluoro-4-[[2-[(2S)-3,3,3-trifluoro-2-methylpropyl]imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one
PubChem CID135276528
Molecular FormulaC19H14F5N5O
Molecular Weight423.35 g/mol
Exact Mass423.11
IUPAC Name7,8-difluoro-4-[[2-[(2S)-3,3,3-trifluoro-2-methylpropyl]imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one
SMILESC[C@@H](Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12)C(F)(F)F
InChIInChI=1S/C19H14F5N5O/c1-9(19(22,23)24)6-13-27-17-18(26-5-4-25-17)29(13)8-10-7-14(30)28-16-11(10)2-3-12(20)15(16)21/h2-5,7,9H,6,8H2,1H3,(H,28,30)/t9-/m0/s1
InChIKeyDCTPLHPCBABAAU-VIFPVBQESA-N
XLogP3.74
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-4-[[2-[(2S)-3,3,3-trifluoro-2-methylpropyl]imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 7,8-difluoro-4-[[2-[(2S)-3,3,3-trifluoro-2-methylpropyl]imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one (CID 135276528) is 7,8-difluoro-4-[[2-[(2S)-3,3,3-trifluoro-2-methylpropyl]imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 7,8-difluoro-4-[[2-[(2S)-3,3,3-trifluoro-2-methylpropyl]imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 7,8-difluoro-4-[[2-[(2S)-3,3,3-trifluoro-2-methylpropyl]imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one is C[C@@H](Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12)C(F)(F)F.
What is the InChIKey of 7,8-difluoro-4-[[2-[(2S)-3,3,3-trifluoro-2-methylpropyl]imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one?
The InChIKey is DCTPLHPCBABAAU-VIFPVBQESA-N. The full InChI is InChI=1S/C19H14F5N5O/c1-9(19(22,23)24)6-13-27-17-18(26-5-4-25-17)29(13)8-10-7-14(30)28-16-11(10)2-3-12(20)15(16)21/h2-5,7,9H,6,8H2,1H3,(H,28,30)/t9-/m0/s1.
What are the key properties of 7,8-difluoro-4-[[2-[(2S)-3,3,3-trifluoro-2-methylpropyl]imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one?
7,8-difluoro-4-[[2-[(2S)-3,3,3-trifluoro-2-methylpropyl]imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one has a molecular weight of 423.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-4-[[2-[(2S)-3,3,3-trifluoro-2-methylpropyl]imidazo[4,5-b]pyrazin-3-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 135276528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).