N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide

C23H18F3N5O2 — CID 15952005

IUPACN-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)Cc1ncnc2[nH]ccc12
InChIInChI=1S/C23H18F3N5O2/c1-13-5-6-16(30-22(33)14-3-2-4-15(9-14)23(24,25)26)10-18(13)31-20(32)11-19-17-7-8-27-21(17)29-12-28-19/h2-10,12H,11H2,1H3,(H,30,33)(H,31,32)(H,27,28,29)
InChIKeyWRTMOSLKMWALMG-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.72
Rot. Bonds5

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

N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 15952005) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID15952005
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC NameN-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)Cc1ncnc2[nH]ccc12
InChIInChI=1S/C23H18F3N5O2/c1-13-5-6-16(30-22(33)14-3-2-4-15(9-14)23(24,25)26)10-18(13)31-20(32)11-19-17-7-8-27-21(17)29-12-28-19/h2-10,12H,11H2,1H3,(H,30,33)(H,31,32)(H,27,28,29)
InChIKeyWRTMOSLKMWALMG-UHFFFAOYSA-N
XLogP4.72
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-methyl-3-[[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321808
5,5,5-trifluoro-2-methyl-N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]pent-2-enamide
CID 91093947
N-[4-methyl-3-[[4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 146622044
4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155137949
N-[4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 138319688
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-morpholin-4-ylpropylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25121914
N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 134271243
4-methyl-N-(3-methyl-4-propan-2-ylphenyl)-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 157169707
N-[3-[[[6-(2-aminoethylamino)pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11648796
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 162642999
2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151133
N-[3-[[(6-aminopyrimidin-4-yl)-(pyridin-2-ylmethyl)carbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11720566

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 15952005) is N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)Cc1ncnc2[nH]ccc12.
What is the InChIKey of N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WRTMOSLKMWALMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-13-5-6-16(30-22(33)14-3-2-4-15(9-14)23(24,25)26)10-18(13)31-20(32)11-19-17-7-8-27-21(17)29-12-28-19/h2-10,12H,11H2,1H3,(H,30,33)(H,31,32)(H,27,28,29).
What are the key properties of N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 453.42 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 15952005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).