N-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C27H26ClF3N4O3 — CID 123333360

IUPACN-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)c(F)cc1NC(=O)CCCc1ccc(Cl)c(C(C)(F)F)c1
InChIInChI=1S/C27H26ClF3N4O3/c1-15-10-22(38-25-13-23(32-14-33-25)35-26(37)17-7-8-17)20(29)12-21(15)34-24(36)5-3-4-16-6-9-19(28)18(11-16)27(2,30)31/h6,9-14,17H,3-5,7-8H2,1-2H3,(H,34,36)(H,32,33,35,37)
InChIKeyFNGNTCXNSACGHD-UHFFFAOYSA-N
MW546.98 g/mol
LogP6.79
Rot. Bonds10

About N-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 123333360) has the molecular formula C27H26ClF3N4O3 and a molecular weight of 546.98 g/mol. Its IUPAC name is N-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID123333360
Molecular FormulaC27H26ClF3N4O3
Molecular Weight546.98 g/mol
Exact Mass546.16
IUPAC NameN-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)c(F)cc1NC(=O)CCCc1ccc(Cl)c(C(C)(F)F)c1
InChIInChI=1S/C27H26ClF3N4O3/c1-15-10-22(38-25-13-23(32-14-33-25)35-26(37)17-7-8-17)20(29)12-21(15)34-24(36)5-3-4-16-6-9-19(28)18(11-16)27(2,30)31/h6,9-14,17H,3-5,7-8H2,1-2H3,(H,34,36)(H,32,33,35,37)
InChIKeyFNGNTCXNSACGHD-UHFFFAOYSA-N
XLogP6.79
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 123897305
1-N'-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-N-(4-chlorophenyl)cyclopropane-1,1-dicarboxamide
CID 137643001
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]thiourea
CID 137646838
1-(4-Chlorophenyl)-3-[2-methyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 137655533
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 137659431
4-chloro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 72203278
US9359338, Exe. 082
CID 72696926
N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 72945584
US9359338, Exe. 003
CID 72945585
US9359338, Exe. 010
CID 72945586
N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 72945587
US9359338, Exe. 074
CID 72945769

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 123333360) is N-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)c(F)cc1NC(=O)CCCc1ccc(Cl)c(C(C)(F)F)c1.
What is the InChIKey of N-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is FNGNTCXNSACGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3/c1-15-10-22(38-25-13-23(32-14-33-25)35-26(37)17-7-8-17)20(29)12-21(15)34-24(36)5-3-4-16-6-9-19(28)18(11-16)27(2,30)31/h6,9-14,17H,3-5,7-8H2,1-2H3,(H,34,36)(H,32,33,35,37).
What are the key properties of N-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 546.98 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 123333360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).