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

C27H26FN5O2 — CID 168723686

IUPAC(4S)-N-[[2-[6-(dimethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
SMILESCN(C)c1cccc(-c2ccc3cnc(CNC(=O)c4ccc5c(c4)[C@](C)(F)COC5)cc3n2)n1
InChIInChI=1S/C27H26FN5O2/c1-27(28)16-35-15-19-8-7-17(11-21(19)27)26(34)30-14-20-12-24-18(13-29-20)9-10-23(31-24)22-5-4-6-25(32-22)33(2)3/h4-13H,14-16H2,1-3H3,(H,30,34)/t27-/m1/s1
InChIKeyNFQMSVPQAXHMQW-HHHXNRCGSA-N
MW471.54 g/mol
LogP4.40
Rot. Bonds5

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

(4S)-N-[[2-[6-(dimethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide (PubChem CID 168723686) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is (4S)-N-[[2-[6-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
PubChem CID168723686
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name(4S)-N-[[2-[6-(dimethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
SMILESCN(C)c1cccc(-c2ccc3cnc(CNC(=O)c4ccc5c(c4)[C@](C)(F)COC5)cc3n2)n1
InChIInChI=1S/C27H26FN5O2/c1-27(28)16-35-15-19-8-7-17(11-21(19)27)26(34)30-14-20-12-24-18(13-29-20)9-10-23(31-24)22-5-4-6-25(32-22)33(2)3/h4-13H,14-16H2,1-3H3,(H,30,34)/t27-/m1/s1
InChIKeyNFQMSVPQAXHMQW-HHHXNRCGSA-N
XLogP4.40
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-N-[[2-[6-(dimethylamino)-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

Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 11620871
2,8-dimethyl-N-[(6-methyl-2-oxo-4-propan-2-yloxy-1H-pyridin-3-yl)methyl]-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-7-carboxamide
CID 126572796
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-3-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411138
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411245
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411252
[3-(Ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl 4-methylpiperazine-1-carboxylate
CID 137644612
[3-(Ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl piperazine-1-carboxylate
CID 137647867
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
CID 126718893
US10221161, Example 18
CID 121393219
US10023557, Example 319
CID 124182468
US10125118, Example 406
CID 126644591

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[2-[6-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide (CID 168723686) is (4S)-N-[[2-[6-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide is CN(C)c1cccc(-c2ccc3cnc(CNC(=O)c4ccc5c(c4)[C@](C)(F)COC5)cc3n2)n1.
What is the InChIKey of (4S)-N-[[2-[6-(dimethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide?
The InChIKey is NFQMSVPQAXHMQW-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-27(28)16-35-15-19-8-7-17(11-21(19)27)26(34)30-14-20-12-24-18(13-29-20)9-10-23(31-24)22-5-4-6-25(32-22)33(2)3/h4-13H,14-16H2,1-3H3,(H,30,34)/t27-/m1/s1.
What are the key properties of (4S)-N-[[2-[6-(dimethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide?
(4S)-N-[[2-[6-(dimethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 4.40, 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-(dimethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 168723686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).