N-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide

C26H23F3N6O4 — CID 169186330

IUPACN-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccc(Oc2ncnc3c2ccn3C(=O)NN2CCOCC2)cc1
InChIInChI=1S/C26H23F3N6O4/c27-26(28,29)18-3-1-17(2-4-18)15-22(36)32-19-5-7-20(8-6-19)39-24-21-9-10-35(23(21)30-16-31-24)25(37)33-34-11-13-38-14-12-34/h1-10,16H,11-15H2,(H,32,36)(H,33,37)
InChIKeySKNXAMJZSLCCKT-UHFFFAOYSA-N
MW540.50 g/mol
LogP4.23
Rot. Bonds6

About N-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide

N-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 169186330) has the molecular formula C26H23F3N6O4 and a molecular weight of 540.50 g/mol. Its IUPAC name is N-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID169186330
Molecular FormulaC26H23F3N6O4
Molecular Weight540.50 g/mol
Exact Mass540.17
IUPAC NameN-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccc(Oc2ncnc3c2ccn3C(=O)NN2CCOCC2)cc1
InChIInChI=1S/C26H23F3N6O4/c27-26(28,29)18-3-1-17(2-4-18)15-22(36)32-19-5-7-20(8-6-19)39-24-21-9-10-35(23(21)30-16-31-24)25(37)33-34-11-13-38-14-12-34/h1-10,16H,11-15H2,(H,32,36)(H,33,37)
InChIKeySKNXAMJZSLCCKT-UHFFFAOYSA-N
XLogP4.23
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.50
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[7-(3-hydroxypropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 169186280
N-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 169186319
N-methyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]cyclohepta-1,3,6-trien-1-yl]oxypyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 170214339
4-[2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 175935545
phenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 170214342
N-(4-iodophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534873
N-[4-(difluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 27147330
N-(4-acetamidophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51271866
2-(4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 14879849
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25014776
N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11296366
phenyl N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]carbamate
CID 169186337

Frequently Asked Questions

What is the IUPAC name of N-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 169186330) is N-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide is O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccc(Oc2ncnc3c2ccn3C(=O)NN2CCOCC2)cc1.
What is the InChIKey of N-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is SKNXAMJZSLCCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O4/c27-26(28,29)18-3-1-17(2-4-18)15-22(36)32-19-5-7-20(8-6-19)39-24-21-9-10-35(23(21)30-16-31-24)25(37)33-34-11-13-38-14-12-34/h1-10,16H,11-15H2,(H,32,36)(H,33,37).
What are the key properties of N-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
N-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 540.50 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 169186330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).