4-(difluoromethyl)-N-[[2-[6-(2-methoxyethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide

C26H25F2N5O4S — CID 170544723

IUPAC4-(difluoromethyl)-N-[[2-[6-(2-methoxyethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide
SMILESCOCCNc1cccc(-c2ccc3cnc(CNC(=O)c4ccc(C(F)F)c(S(C)(=O)=O)c4)cc3n2)n1
InChIInChI=1S/C26H25F2N5O4S/c1-37-11-10-29-24-5-3-4-20(33-24)21-9-7-17-14-30-18(13-22(17)32-21)15-31-26(34)16-6-8-19(25(27)28)23(12-16)38(2,35)36/h3-9,12-14,25H,10-11,15H2,1-2H3,(H,29,33)(H,31,34)
InChIKeyQPLFXWPWHLCRBC-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.02
Rot. Bonds10

About 4-(difluoromethyl)-N-[[2-[6-(2-methoxyethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide

4-(difluoromethyl)-N-[[2-[6-(2-methoxyethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide (PubChem CID 170544723) has the molecular formula C26H25F2N5O4S and a molecular weight of 541.58 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[[2-[6-(2-methoxyethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[[2-[6-(2-methoxyethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide
PubChem CID170544723
Molecular FormulaC26H25F2N5O4S
Molecular Weight541.58 g/mol
Exact Mass541.16
IUPAC Name4-(difluoromethyl)-N-[[2-[6-(2-methoxyethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide
SMILESCOCCNc1cccc(-c2ccc3cnc(CNC(=O)c4ccc(C(F)F)c(S(C)(=O)=O)c4)cc3n2)n1
InChIInChI=1S/C26H25F2N5O4S/c1-37-11-10-29-24-5-3-4-20(33-24)21-9-7-17-14-30-18(13-22(17)32-21)15-31-26(34)16-6-8-19(25(27)28)23(12-16)38(2,35)36/h3-9,12-14,25H,10-11,15H2,1-2H3,(H,29,33)(H,31,34)
InChIKeyQPLFXWPWHLCRBC-UHFFFAOYSA-N
XLogP4.02
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US10981893, Example 28
CID 124173408
N-[6-methyl-5-(2-morpholin-4-ylpyridin-4-yl)pyridin-3-yl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 90442628
3-Methyl-7-[3-methylsulfonyl-4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 66959231
N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonylbenzamide
CID 86297888
(3-Methylsulfonylphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098971
US10981893, Example 27
CID 124173175
US10981893, Example 26
CID 124173201
US10023557, Example 15
CID 118213052
US10023557, Example 14
CID 118665164
N-[3-(difluoromethylsulfonyl)phenyl]-2-[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]acetamide
CID 176143304
4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57335760
5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)methyl]-8-methyl-1,6-naphthyridine-7-carboxamide
CID 59983155

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[[2-[6-(2-methoxyethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide?
The IUPAC name of 4-(difluoromethyl)-N-[[2-[6-(2-methoxyethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide (CID 170544723) is 4-(difluoromethyl)-N-[[2-[6-(2-methoxyethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[[2-[6-(2-methoxyethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide?
The canonical SMILES for 4-(difluoromethyl)-N-[[2-[6-(2-methoxyethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide is COCCNc1cccc(-c2ccc3cnc(CNC(=O)c4ccc(C(F)F)c(S(C)(=O)=O)c4)cc3n2)n1.
What is the InChIKey of 4-(difluoromethyl)-N-[[2-[6-(2-methoxyethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide?
The InChIKey is QPLFXWPWHLCRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O4S/c1-37-11-10-29-24-5-3-4-20(33-24)21-9-7-17-14-30-18(13-22(17)32-21)15-31-26(34)16-6-8-19(25(27)28)23(12-16)38(2,35)36/h3-9,12-14,25H,10-11,15H2,1-2H3,(H,29,33)(H,31,34).
What are the key properties of 4-(difluoromethyl)-N-[[2-[6-(2-methoxyethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide?
4-(difluoromethyl)-N-[[2-[6-(2-methoxyethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide has a molecular weight of 541.58 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[[2-[6-(2-methoxyethylamino)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 170544723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).