N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide

C31H26F3N7O3 — CID 11296366

IUPACN-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(NC(=O)n2ccc3c(Nc4cccc(C(F)(F)F)c4)ncnc32)c1
InChIInChI=1S/C31H26F3N7O3/c32-31(33,34)21-4-2-6-24(18-21)37-27-26-11-12-41(28(26)36-19-35-27)30(43)39-23-5-1-3-20(17-23)29(42)38-22-7-9-25(10-8-22)40-13-15-44-16-14-40/h1-12,17-19H,13-16H2,(H,38,42)(H,39,43)(H,35,36,37)
InChIKeyMJGAXHSYLCJQTG-UHFFFAOYSA-N
MW601.59 g/mol
LogP6.36
Rot. Bonds6

About N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide

N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 11296366) has the molecular formula C31H26F3N7O3 and a molecular weight of 601.59 g/mol. Its IUPAC name is N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID11296366
Molecular FormulaC31H26F3N7O3
Molecular Weight601.59 g/mol
Exact Mass601.20
IUPAC NameN-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(NC(=O)n2ccc3c(Nc4cccc(C(F)(F)F)c4)ncnc32)c1
InChIInChI=1S/C31H26F3N7O3/c32-31(33,34)21-4-2-6-24(18-21)37-27-26-11-12-41(28(26)36-19-35-27)30(43)39-23-5-1-3-20(17-23)29(42)38-22-7-9-25(10-8-22)40-13-15-44-16-14-40/h1-12,17-19H,13-16H2,(H,38,42)(H,39,43)(H,35,36,37)
InChIKeyMJGAXHSYLCJQTG-UHFFFAOYSA-N
XLogP6.36
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.59
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
N-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide
CID 155125696
4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11411029
N-[4-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide
CID 155125670
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 50826567
N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 45483706
4-(3-cyanoanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11308170
3-[[2-[4-(morpholine-4-carbonyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844558
methyl N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]-5-(trifluoromethyl)phenyl]carbamate
CID 167841855
4-chloro-N-methyl-N-[4-[(3-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 87666816
2-(4-morpholin-4-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117092220
3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 46331171

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 11296366) is N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide is O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(NC(=O)n2ccc3c(Nc4cccc(C(F)(F)F)c4)ncnc32)c1.
What is the InChIKey of N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is MJGAXHSYLCJQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N7O3/c32-31(33,34)21-4-2-6-24(18-21)37-27-26-11-12-41(28(26)36-19-35-27)30(43)39-23-5-1-3-20(17-23)29(42)38-22-7-9-25(10-8-22)40-13-15-44-16-14-40/h1-12,17-19H,13-16H2,(H,38,42)(H,39,43)(H,35,36,37).
What are the key properties of N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 601.59 g/mol, XLogP of 6.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]-4-[3-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 11296366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).