N-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

C39H35ClF2N6O4S — CID 142511876

IUPACN-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
SMILESCC1=CC=C(C(=O)Nc2ccc(C(=O)N3CCc4c(sc(C(=O)Nc5c(F)cccc5Cl)c4F)-c4ncccc43)cc2)C(N2CC3(CCOCC3)C2)N1
InChIInChI=1S/C39H35ClF2N6O4S/c1-22-7-12-26(35(44-22)47-20-39(21-47)14-18-52-19-15-39)36(49)45-24-10-8-23(9-11-24)38(51)48-17-13-25-30(42)34(53-33(25)32-29(48)6-3-16-43-32)37(50)46-31-27(40)4-2-5-28(31)41/h2-12,16,35,44H,13-15,17-21H2,1H3,(H,45,49)(H,46,50)
InChIKeyOKEWSGLTQXIYMK-UHFFFAOYSA-N
MW757.26 g/mol
LogP7.01
Rot. Bonds6

About N-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

N-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (PubChem CID 142511876) has the molecular formula C39H35ClF2N6O4S and a molecular weight of 757.26 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
PubChem CID142511876
Molecular FormulaC39H35ClF2N6O4S
Molecular Weight757.26 g/mol
Exact Mass756.21
IUPAC NameN-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
SMILESCC1=CC=C(C(=O)Nc2ccc(C(=O)N3CCc4c(sc(C(=O)Nc5c(F)cccc5Cl)c4F)-c4ncccc43)cc2)C(N2CC3(CCOCC3)C2)N1
InChIInChI=1S/C39H35ClF2N6O4S/c1-22-7-12-26(35(44-22)47-20-39(21-47)14-18-52-19-15-39)36(49)45-24-10-8-23(9-11-24)38(51)48-17-13-25-30(42)34(53-33(25)32-29(48)6-3-16-43-32)37(50)46-31-27(40)4-2-5-28(31)41/h2-12,16,35,44H,13-15,17-21H2,1H3,(H,45,49)(H,46,50)
InChIKeyOKEWSGLTQXIYMK-UHFFFAOYSA-N
XLogP7.01
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.26
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide with MolForge

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Related Compounds

CID 121276395
CID 121276395
CID 121276398
CID 121276398
CID 121276400
CID 121276400
CID 121276404
CID 121276404
CID 121276405
CID 121276405
CID 121276414
CID 121276414
CID 121276443
CID 121276443
CID 121276458
CID 121276458
CID 121276485
CID 121276485
CID 121276499
CID 121276499
CID 121276520
CID 121276520
CID 121276521
CID 121276521

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The IUPAC name of N-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (CID 142511876) is N-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.
What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The canonical SMILES for N-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is CC1=CC=C(C(=O)Nc2ccc(C(=O)N3CCc4c(sc(C(=O)Nc5c(F)cccc5Cl)c4F)-c4ncccc43)cc2)C(N2CC3(CCOCC3)C2)N1.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The InChIKey is OKEWSGLTQXIYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35ClF2N6O4S/c1-22-7-12-26(35(44-22)47-20-39(21-47)14-18-52-19-15-39)36(49)45-24-10-8-23(9-11-24)38(51)48-17-13-25-30(42)34(53-33(25)32-29(48)6-3-16-43-32)37(50)46-31-27(40)4-2-5-28(31)41/h2-12,16,35,44H,13-15,17-21H2,1H3,(H,45,49)(H,46,50).
What are the key properties of N-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
N-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide has a molecular weight of 757.26 g/mol, XLogP of 7.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-fluorophenyl)-5-fluoro-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-1,2-dihydropyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is sourced from PubChem (CID 142511876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).