2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide

C80H83F7N18O9 — CID 130425781

IUPAC2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(C)(OCc3ncc(NC(=O)c4ccnc(C(C)(F)F)c4)cc3-c3cc(N4CCOCC4)nc(N4CC(C)(OCc5ncc(NC(=O)c6ccnc(C(C)(F)F)c6)cc5-c5cc(N6CCOCC6)nc(N6CC(C)(O)C6)c5)C4)c3)C2)c1
InChIInChI=1S/C80H83F7N18O9/c1-48-58(34-55(37-91-48)94-74(108)51-9-12-90-65(27-51)80(85,86)87)52-28-66(100-13-19-110-20-14-100)98-70(29-52)104-44-76(3,45-104)113-41-62-60(36-57(39-93-62)96-73(107)50-8-11-89-64(26-50)79(6,83)84)54-31-68(102-17-23-112-24-18-102)99-71(33-54)105-46-77(4,47-105)114-40-61-59(35-56(38-92-61)95-72(106)49-7-10-88-63(25-49)78(5,81)82)53-30-67(101-15-21-111-22-16-101)97-69(32-53)103-42-75(2,109)43-103/h7-12,25-39,109H,13-24,40-47H2,1-6H3,(H,94,108)(H,95,106)(H,96,107)
InChIKeySUMBHLUEGYPVKZ-UHFFFAOYSA-N
MW1573.65 g/mol
LogP11.22
Rot. Bonds23

About 2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 130425781) has the molecular formula C80H83F7N18O9 and a molecular weight of 1573.65 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide
PubChem CID130425781
Molecular FormulaC80H83F7N18O9
Molecular Weight1573.65 g/mol
Exact Mass1572.65
IUPAC Name2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(C)(OCc3ncc(NC(=O)c4ccnc(C(C)(F)F)c4)cc3-c3cc(N4CCOCC4)nc(N4CC(C)(OCc5ncc(NC(=O)c6ccnc(C(C)(F)F)c6)cc5-c5cc(N6CCOCC6)nc(N6CC(C)(O)C6)c5)C4)c3)C2)c1
InChIInChI=1S/C80H83F7N18O9/c1-48-58(34-55(37-91-48)94-74(108)51-9-12-90-65(27-51)80(85,86)87)52-28-66(100-13-19-110-20-14-100)98-70(29-52)104-44-76(3,45-104)113-41-62-60(36-57(39-93-62)96-73(107)50-8-11-89-64(26-50)79(6,83)84)54-31-68(102-17-23-112-24-18-102)99-71(33-54)105-46-77(4,47-105)114-40-61-59(35-56(38-92-61)95-72(106)49-7-10-88-63(25-49)78(5,81)82)53-30-67(101-15-21-111-22-16-101)97-69(32-53)103-42-75(2,109)43-103/h7-12,25-39,109H,13-24,40-47H2,1-6H3,(H,94,108)(H,95,106)(H,96,107)
InChIKeySUMBHLUEGYPVKZ-UHFFFAOYSA-N
XLogP11.22
TPSA289.13 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001573.65
LogP ≤ 511.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide (CID 130425781) is 2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(C)(OCc3ncc(NC(=O)c4ccnc(C(C)(F)F)c4)cc3-c3cc(N4CCOCC4)nc(N4CC(C)(OCc5ncc(NC(=O)c6ccnc(C(C)(F)F)c6)cc5-c5cc(N6CCOCC6)nc(N6CC(C)(O)C6)c5)C4)c3)C2)c1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is SUMBHLUEGYPVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H83F7N18O9/c1-48-58(34-55(37-91-48)94-74(108)51-9-12-90-65(27-51)80(85,86)87)52-28-66(100-13-19-110-20-14-100)98-70(29-52)104-44-76(3,45-104)113-41-62-60(36-57(39-93-62)96-73(107)50-8-11-89-64(26-50)79(6,83)84)54-31-68(102-17-23-112-24-18-102)99-71(33-54)105-46-77(4,47-105)114-40-61-59(35-56(38-92-61)95-72(106)49-7-10-88-63(25-49)78(5,81)82)53-30-67(101-15-21-111-22-16-101)97-69(32-53)103-42-75(2,109)43-103/h7-12,25-39,109H,13-24,40-47H2,1-6H3,(H,94,108)(H,95,106)(H,96,107).
What are the key properties of 2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 1573.65 g/mol, XLogP of 11.22, 23 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[6-[[1-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-[[3-methyl-1-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]azetidin-3-yl]oxymethyl]-3-pyridinyl]-6-morpholin-4-yl-2-pyridinyl]-3-methylazetidin-3-yl]oxymethyl]-5-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 130425781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).