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

C28H26FN5O2 — CID 168723881

IUPAC(4S)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(F)COCc2ccc(C(=O)NCc3cc4nc(-c5cccc(N6CCC6)n5)ccc4cn3)cc21
InChIInChI=1S/C28H26FN5O2/c1-28(29)17-36-16-20-7-6-18(12-22(20)28)27(35)31-15-21-13-25-19(14-30-21)8-9-24(32-25)23-4-2-5-26(33-23)34-10-3-11-34/h2,4-9,12-14H,3,10-11,15-17H2,1H3,(H,31,35)/t28-/m1/s1
InChIKeyJSAZKBICQWGHCD-MUUNZHRXSA-N
MW483.55 g/mol
LogP4.55
Rot. Bonds5

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

(4S)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide (PubChem CID 168723881) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is (4S)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
PubChem CID168723881
Molecular FormulaC28H26FN5O2
Molecular Weight483.55 g/mol
Exact Mass483.21
IUPAC Name(4S)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(F)COCc2ccc(C(=O)NCc3cc4nc(-c5cccc(N6CCC6)n5)ccc4cn3)cc21
InChIInChI=1S/C28H26FN5O2/c1-28(29)17-36-16-20-7-6-18(12-22(20)28)27(35)31-15-21-13-25-19(14-30-21)8-9-24(32-25)23-4-2-5-26(33-23)34-10-3-11-34/h2,4-9,12-14H,3,10-11,15-17H2,1H3,(H,31,35)/t28-/m1/s1
InChIKeyJSAZKBICQWGHCD-MUUNZHRXSA-N
XLogP4.55
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 126572796
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-3-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411138
Ethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate
CID 54675455
Ethyl 3-[4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
CID 71453122
Methyl 1-(3,3-dimethyl-N-(4-(6-(trifluoromethyl)pyridin-3-yl)benzyl)butanamido)isoquinoline-6-carboxylate
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US10125118, Example 406
CID 126644591
4-amino-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 163383367
Methyl 1-(3,3-dimethyl-N-(4-(6-methylpyridin-3-yl)benzyl)butanamido)isoquinoline-6-carboxylate
CID 126718748
methyl 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]quinazoline-7-carboxylate
CID 178420904
Methyl 4-[[[4-[(4-fluorophenyl)methyl-(naphthalene-2-carbonyl)amino]-2-pyridinyl]amino]methyl]benzoate
CID 11191597
Methyl 2-fluoro-6-[3-fluoro-4-[[[2-(4-pyridin-4-ylpiperazin-1-yl)pyridine-4-carbonyl]amino]methyl]phenyl]benzoate
CID 11706577

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide?
The IUPAC name of (4S)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide (CID 168723881) is (4S)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (4S)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide?
The canonical SMILES for (4S)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide is C[C@@]1(F)COCc2ccc(C(=O)NCc3cc4nc(-c5cccc(N6CCC6)n5)ccc4cn3)cc21.
What is the InChIKey of (4S)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide?
The InChIKey is JSAZKBICQWGHCD-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-28(29)17-36-16-20-7-6-18(12-22(20)28)27(35)31-15-21-13-25-19(14-30-21)8-9-24(32-25)23-4-2-5-26(33-23)34-10-3-11-34/h2,4-9,12-14H,3,10-11,15-17H2,1H3,(H,31,35)/t28-/m1/s1.
What are the key properties of (4S)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide?
(4S)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 168723881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).