(4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide

C27H24F2N6O2 — CID 168723659

IUPAC(4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(F)COCc2c(F)cc(C(=O)NCc3cc4nc(-c5cncc(N6CCC6)n5)ccc4cn3)cc21
InChIInChI=1S/C27H24F2N6O2/c1-27(29)15-37-14-19-20(27)7-17(8-21(19)28)26(36)32-11-18-9-23-16(10-31-18)3-4-22(33-23)24-12-30-13-25(34-24)35-5-2-6-35/h3-4,7-10,12-13H,2,5-6,11,14-15H2,1H3,(H,32,36)/t27-/m1/s1
InChIKeyHZWNNOSCQJDOIV-HHHXNRCGSA-N
MW502.53 g/mol
LogP4.08
Rot. Bonds5

About (4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide

(4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide (PubChem CID 168723659) has the molecular formula C27H24F2N6O2 and a molecular weight of 502.53 g/mol. Its IUPAC name is (4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
PubChem CID168723659
Molecular FormulaC27H24F2N6O2
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name(4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(F)COCc2c(F)cc(C(=O)NCc3cc4nc(-c5cncc(N6CCC6)n5)ccc4cn3)cc21
InChIInChI=1S/C27H24F2N6O2/c1-27(29)15-37-14-19-20(27)7-17(8-21(19)28)26(36)32-11-18-9-23-16(10-31-18)3-4-22(33-23)24-12-30-13-25(34-24)35-5-2-6-35/h3-4,7-10,12-13H,2,5-6,11,14-15H2,1H3,(H,32,36)/t27-/m1/s1
InChIKeyHZWNNOSCQJDOIV-HHHXNRCGSA-N
XLogP4.08
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide with MolForge

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Related Compounds

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Ethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate
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CID 11603658
Methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate
CID 11706577
4-[1-(2,5-Difluorobenzyl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl]benzoic acid ethyl ester
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CID 57947202
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CID 58645524
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide
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N-[(1S)-1-[4-(cyclohexen-1-yl)phenyl]ethyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[[4-(3,6-dihydro-2H-pyran-4-yl)-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide
CID 66634244
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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide?
The IUPAC name of (4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide (CID 168723659) is (4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide?
The canonical SMILES for (4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide is C[C@@]1(F)COCc2c(F)cc(C(=O)NCc3cc4nc(-c5cncc(N6CCC6)n5)ccc4cn3)cc21.
What is the InChIKey of (4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide?
The InChIKey is HZWNNOSCQJDOIV-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H24F2N6O2/c1-27(29)15-37-14-19-20(27)7-17(8-21(19)28)26(36)32-11-18-9-23-16(10-31-18)3-4-22(33-23)24-12-30-13-25(34-24)35-5-2-6-35/h3-4,7-10,12-13H,2,5-6,11,14-15H2,1H3,(H,32,36)/t27-/m1/s1.
What are the key properties of (4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide?
(4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 502.53 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[2-[6-(azetidin-1-yl)pyrazin-2-yl]-1,6-naphthyridin-7-yl]methyl]-4,8-difluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 168723659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).