N-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide

C28H22F3N5O3 — CID 44532956

IUPACN-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(Nc2ncc3c(-c4ccc(NC(=O)c5cccc(C(F)(F)F)c5)cc4)c[nH]c3n2)cc1OC
InChIInChI=1S/C28H22F3N5O3/c1-38-23-11-10-20(13-24(23)39-2)35-27-33-15-22-21(14-32-25(22)36-27)16-6-8-19(9-7-16)34-26(37)17-4-3-5-18(12-17)28(29,30)31/h3-15H,1-2H3,(H,34,37)(H2,32,33,35,36)
InChIKeyPZXAZMZITCYCBT-UHFFFAOYSA-N
MW533.51 g/mol
LogP6.66
Rot. Bonds7

About N-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 44532956) has the molecular formula C28H22F3N5O3 and a molecular weight of 533.51 g/mol. Its IUPAC name is N-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID44532956
Molecular FormulaC28H22F3N5O3
Molecular Weight533.51 g/mol
Exact Mass533.17
IUPAC NameN-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(Nc2ncc3c(-c4ccc(NC(=O)c5cccc(C(F)(F)F)c5)cc4)c[nH]c3n2)cc1OC
InChIInChI=1S/C28H22F3N5O3/c1-38-23-11-10-20(13-24(23)39-2)35-27-33-15-22-21(14-32-25(22)36-27)16-6-8-19(9-7-16)34-26(37)17-4-3-5-18(12-17)28(29,30)31/h3-15H,1-2H3,(H,34,37)(H2,32,33,35,36)
InChIKeyPZXAZMZITCYCBT-UHFFFAOYSA-N
XLogP6.66
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 50826559
N-[3-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-hydroxyphenyl)acetamide
CID 44528599
N-(3,4-dimethoxyphenyl)-3-[[5-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 50826585
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide
CID 7614437
N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 146051450
N-[3-(1H-indazol-6-yl)-4-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 155536159
N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 33128215
N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 59860386
N-(2-methoxyphenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109269412
N-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109268482
N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 50826642

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 44532956) is N-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide is COc1ccc(Nc2ncc3c(-c4ccc(NC(=O)c5cccc(C(F)(F)F)c5)cc4)c[nH]c3n2)cc1OC.
What is the InChIKey of N-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PZXAZMZITCYCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O3/c1-38-23-11-10-20(13-24(23)39-2)35-27-33-15-22-21(14-32-25(22)36-27)16-6-8-19(9-7-16)34-26(37)17-4-3-5-18(12-17)28(29,30)31/h3-15H,1-2H3,(H,34,37)(H2,32,33,35,36).
What are the key properties of N-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 533.51 g/mol, XLogP of 6.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44532956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).