4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

C25H23ClF3N5O4S — CID 59484694

IUPAC4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
SMILESCS(=O)(=O)CCNC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
InChIInChI=1S/C25H23ClF3N5O4S/c1-39(36,37)10-9-31-24(35)15-7-8-30-22-19(11-15)23(33-14-32-22)34-17-5-6-21(20(26)13-17)38-18-4-2-3-16(12-18)25(27,28)29/h2-6,11-14H,7-10H2,1H3,(H,31,35)(H2,30,32,33,34)
InChIKeyQRXMEGUJRZKMEO-UHFFFAOYSA-N
MW582.00 g/mol
LogP5.04
Rot. Bonds8

About 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (PubChem CID 59484694) has the molecular formula C25H23ClF3N5O4S and a molecular weight of 582.00 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
PubChem CID59484694
Molecular FormulaC25H23ClF3N5O4S
Molecular Weight582.00 g/mol
Exact Mass581.11
IUPAC Name4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
SMILESCS(=O)(=O)CCNC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
InChIInChI=1S/C25H23ClF3N5O4S/c1-39(36,37)10-9-31-24(35)15-7-8-30-22-19(11-15)23(33-14-32-22)34-17-5-6-21(20(26)13-17)38-18-4-2-3-16(12-18)25(27,28)29/h2-6,11-14H,7-10H2,1H3,(H,31,35)(H2,30,32,33,34)
InChIKeyQRXMEGUJRZKMEO-UHFFFAOYSA-N
XLogP5.04
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.00
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide with MolForge

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Related Compounds

N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-{4-[(2-methanesulfonylethyl)amino]butoxy}quinazolin-4-amine
CID 5329492
1-((6-(2-(4-(4-(3-Fluorobenzyloxy)-3-chlorophenylamino)pyrimidin-5-yl)ethynyl)pyridin-2-yl)methyl)-3-(2-(methylsulfonyl)ethyl)urea
CID 11657332
N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-2-(methylsulfonyl)acetamide
CID 57597166
N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-propan-2-ylsulfonylacetamide
CID 57597223
N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide
CID 57597316
N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylpropanamide
CID 57597387
4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484610
methyl 4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate
CID 59484612
N-(3-(2-(4-(4-(3-fluorobenzyloxy)-3-chlorophenylamino)pyrimidin-5-yl)ethynyl)phenyl)-3-(methylsulfonyl)propanamide
CID 44410710
3-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-6-methylpyrimidin-5-yl)-2-fluoro-N-(2-(pyrrolidin-1-yl)ethyl)acrylamide
CID 51346888
3-(4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino)-6-methylpyrimidin-5-yl)-1-(4-ethylpiperazin-1-yl)-2-fluoroprop-2-en-1-one
CID 53322414
3-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-6-methylpyrimidin-5-yl)-2-fluoro-N-(2-(methylsulfonyl)ethyl)acrylamide
CID 53325551

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (CID 59484694) is 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is CS(=O)(=O)CCNC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1.
What is the InChIKey of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
The InChIKey is QRXMEGUJRZKMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O4S/c1-39(36,37)10-9-31-24(35)15-7-8-30-22-19(11-15)23(33-14-32-22)34-17-5-6-21(20(26)13-17)38-18-4-2-3-16(12-18)25(27,28)29/h2-6,11-14H,7-10H2,1H3,(H,31,35)(H2,30,32,33,34).
What are the key properties of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide has a molecular weight of 582.00 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is sourced from PubChem (CID 59484694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).