7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine

C28H26F5N5O2 — CID 166122780

IUPAC7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine
SMILESCc1nc2cc([C@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(F)cc3F)c2nc1COCC(F)(F)F
InChIInChI=1S/C28H26F5N5O2/c1-15-24(13-39-14-28(31,32)33)37-27-23(35-15)10-22(36-26(27)20-5-2-18(29)9-21(20)30)16-6-7-40-25(8-16)17-11-34-38(12-17)19-3-4-19/h2,5,9-12,16,19,25H,3-4,6-8,13-14H2,1H3/t16-,25-/m0/s1
InChIKeyXSBVDISYYIEHSE-LMKMVOKYSA-N
MW559.54 g/mol
LogP6.52
Rot. Bonds7

About 7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine

7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine (PubChem CID 166122780) has the molecular formula C28H26F5N5O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine
PubChem CID166122780
Molecular FormulaC28H26F5N5O2
Molecular Weight559.54 g/mol
Exact Mass559.20
IUPAC Name7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine
SMILESCc1nc2cc([C@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(F)cc3F)c2nc1COCC(F)(F)F
InChIInChI=1S/C28H26F5N5O2/c1-15-24(13-39-14-28(31,32)33)37-27-23(35-15)10-22(36-26(27)20-5-2-18(29)9-21(20)30)16-6-7-40-25(8-16)17-11-34-38(12-17)19-3-4-19/h2,5,9-12,16,19,25H,3-4,6-8,13-14H2,1H3/t16-,25-/m0/s1
InChIKeyXSBVDISYYIEHSE-LMKMVOKYSA-N
XLogP6.52
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine with MolForge

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Related Compounds

7-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine
CID 166122883
7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(oxetan-3-ylmethoxymethyl)pyrido[3,4-b]pyrazine
CID 166122724
7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(trifluoromethyl)pyrido[3,4-b]pyrazine
CID 166123291
5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine
CID 166561383
7-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methylpyrido[3,4-b]pyrazine
CID 157045292
7-[(2S,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazine
CID 157045817
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine
CID 157044391
6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2,4-difluorophenyl)-3-methylpyrido[3,4-d]triazin-4-one
CID 172592802
2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6-methoxy-7-methylpteridine
CID 166123010
5-[(2R)-4-[5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazin-7-yl]oxan-2-yl]-1-methylpyridin-2-one
CID 177138493
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-methyloxan-4-yl]pyrido[3,4-b]pyrazine
CID 157045169
2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile
CID 166122205

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine?
The IUPAC name of 7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine (CID 166122780) is 7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine.
What is the SMILES notation for 7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine?
The canonical SMILES for 7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine is Cc1nc2cc([C@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(F)cc3F)c2nc1COCC(F)(F)F.
What is the InChIKey of 7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine?
The InChIKey is XSBVDISYYIEHSE-LMKMVOKYSA-N. The full InChI is InChI=1S/C28H26F5N5O2/c1-15-24(13-39-14-28(31,32)33)37-27-23(35-15)10-22(36-26(27)20-5-2-18(29)9-21(20)30)16-6-7-40-25(8-16)17-11-34-38(12-17)19-3-4-19/h2,5,9-12,16,19,25H,3-4,6-8,13-14H2,1H3/t16-,25-/m0/s1.
What are the key properties of 7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine?
7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine has a molecular weight of 559.54 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrido[3,4-b]pyrazine is sourced from PubChem (CID 166122780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).