N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide

C30H30F2N6O4S — CID 170545107

IUPACN-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5cnc6c(c5)S(=O)(=O)CCCC6(F)F)cc4n3)n2)C[C@H](C)O1
InChIInChI=1S/C30H30F2N6O4S/c1-18-16-38(17-19(2)42-18)27-6-3-5-23(37-27)24-8-7-20-13-33-22(12-25(20)36-24)15-35-29(39)21-11-26-28(34-14-21)30(31,32)9-4-10-43(26,40)41/h3,5-8,11-14,18-19H,4,9-10,15-17H2,1-2H3,(H,35,39)/t18-,19+
InChIKeyFAFZKPGTDOSOPT-KDURUIRLSA-N
MW608.67 g/mol
LogP4.29
Rot. Bonds5

About N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide

N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide (PubChem CID 170545107) has the molecular formula C30H30F2N6O4S and a molecular weight of 608.67 g/mol. Its IUPAC name is N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide
PubChem CID170545107
Molecular FormulaC30H30F2N6O4S
Molecular Weight608.67 g/mol
Exact Mass608.20
IUPAC NameN-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5cnc6c(c5)S(=O)(=O)CCCC6(F)F)cc4n3)n2)C[C@H](C)O1
InChIInChI=1S/C30H30F2N6O4S/c1-18-16-38(17-19(2)42-18)27-6-3-5-23(37-27)24-8-7-20-13-33-22(12-25(20)36-24)15-35-29(39)21-11-26-28(34-14-21)30(31,32)9-4-10-43(26,40)41/h3,5-8,11-14,18-19H,4,9-10,15-17H2,1-2H3,(H,35,39)/t18-,19+
InChIKeyFAFZKPGTDOSOPT-KDURUIRLSA-N
XLogP4.29
TPSA127.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.67
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide with MolForge

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Related Compounds

(4-(5,7-Difluoro-3-methyl-4-(5-morpholinopyridin-3-ylamino)quinolin-2-yl)piperazin-1-yl)(6-methylpyridin-3-yl)methanone
CID 59631432
[4-[5,7-Difluoro-3-methyl-4-[morpholin-3-yl(pyridin-3-yl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 91225823
N-[(4-ethylsulfonylphenyl)methyl]-8-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide
CID 135332695
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)-1,6-naphthyridine-3-carboxamide
CID 169264429
(2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepine-8-carboxamide
CID 170337793
N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepine-8-carboxamide
CID 170337794
(2S)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepine-8-carboxamide
CID 170387981
(2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170388223
(2R,5R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-5-methyl-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170389079
(2S,5S)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-5-methyl-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170389675
(2S,5R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-5-methyl-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 170389837
(2S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-5-methyl-1,1-dioxo-3,4-dihydro-2H-1lambda6,5-benzothiazepine-8-carboxamide
CID 170390325

Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide?
The IUPAC name of N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide (CID 170545107) is N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide is C[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5cnc6c(c5)S(=O)(=O)CCCC6(F)F)cc4n3)n2)C[C@H](C)O1.
What is the InChIKey of N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide?
The InChIKey is FAFZKPGTDOSOPT-KDURUIRLSA-N. The full InChI is InChI=1S/C30H30F2N6O4S/c1-18-16-38(17-19(2)42-18)27-6-3-5-23(37-27)24-8-7-20-13-33-22(12-25(20)36-24)15-35-29(39)21-11-26-28(34-14-21)30(31,32)9-4-10-43(26,40)41/h3,5-8,11-14,18-19H,4,9-10,15-17H2,1-2H3,(H,35,39)/t18-,19+.
What are the key properties of N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide?
N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide has a molecular weight of 608.67 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-9,9-difluoro-5,5-dioxo-7,8-dihydro-6H-thiepino[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 170545107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).