7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-1,6-naphthyridine-8-carbonitrile

C27H23F2N5O — CID 166121769

IUPAC7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-1,6-naphthyridine-8-carbonitrile
SMILESCc1ccc2c(-c3ccc(F)cc3F)nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)c(C#N)c2n1
InChIInChI=1S/C27H23F2N5O/c1-15-2-6-21-26(20-7-3-18(28)11-23(20)29)33-25(22(12-30)27(21)32-15)16-8-9-35-24(10-16)17-13-31-34(14-17)19-4-5-19/h2-3,6-7,11,13-14,16,19,24H,4-5,8-10H2,1H3/t16-,24+/m0/s1
InChIKeyXJISPGABXMXEDK-UPCLLVRISA-N
MW471.51 g/mol
LogP5.92
Rot. Bonds4

About 7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-1,6-naphthyridine-8-carbonitrile

7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-1,6-naphthyridine-8-carbonitrile (PubChem CID 166121769) has the molecular formula C27H23F2N5O and a molecular weight of 471.51 g/mol. Its IUPAC name is 7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-1,6-naphthyridine-8-carbonitrile.

Molecular Properties

Compound Name7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-1,6-naphthyridine-8-carbonitrile
PubChem CID166121769
Molecular FormulaC27H23F2N5O
Molecular Weight471.51 g/mol
Exact Mass471.19
IUPAC Name7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-1,6-naphthyridine-8-carbonitrile
SMILESCc1ccc2c(-c3ccc(F)cc3F)nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)c(C#N)c2n1
InChIInChI=1S/C27H23F2N5O/c1-15-2-6-21-26(20-7-3-18(28)11-23(20)29)33-25(22(12-30)27(21)32-15)16-8-9-35-24(10-16)17-13-31-34(14-17)19-4-5-19/h2-3,6-7,11,13-14,16,19,24H,4-5,8-10H2,1H3/t16-,24+/m0/s1
InChIKeyXJISPGABXMXEDK-UPCLLVRISA-N
XLogP5.92
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-1,6-naphthyridine-8-carbonitrile?
The IUPAC name of 7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-1,6-naphthyridine-8-carbonitrile (CID 166121769) is 7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-1,6-naphthyridine-8-carbonitrile.
What is the SMILES notation for 7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-1,6-naphthyridine-8-carbonitrile?
The canonical SMILES for 7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-1,6-naphthyridine-8-carbonitrile is Cc1ccc2c(-c3ccc(F)cc3F)nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)c(C#N)c2n1.
What is the InChIKey of 7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-1,6-naphthyridine-8-carbonitrile?
The InChIKey is XJISPGABXMXEDK-UPCLLVRISA-N. The full InChI is InChI=1S/C27H23F2N5O/c1-15-2-6-21-26(20-7-3-18(28)11-23(20)29)33-25(22(12-30)27(21)32-15)16-8-9-35-24(10-16)17-13-31-34(14-17)19-4-5-19/h2-3,6-7,11,13-14,16,19,24H,4-5,8-10H2,1H3/t16-,24+/m0/s1.
What are the key properties of 7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-1,6-naphthyridine-8-carbonitrile?
7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-1,6-naphthyridine-8-carbonitrile has a molecular weight of 471.51 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-1,6-naphthyridine-8-carbonitrile is sourced from PubChem (CID 166121769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).