N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C22H16F3N5O3 — CID 90683699

IUPACN-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESCn1cc(C(=O)c2cncc(NC(=O)Cc3cccc(OC(F)(F)F)c3)c2)c2cncnc21
InChIInChI=1S/C22H16F3N5O3/c1-30-11-18(17-10-27-12-28-21(17)30)20(32)14-7-15(9-26-8-14)29-19(31)6-13-3-2-4-16(5-13)33-22(23,24)25/h2-5,7-12H,6H2,1H3,(H,29,31)
InChIKeyWLNJFQMMBGWVDS-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.67
Rot. Bonds6

About N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 90683699) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID90683699
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC NameN-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESCn1cc(C(=O)c2cncc(NC(=O)Cc3cccc(OC(F)(F)F)c3)c2)c2cncnc21
InChIInChI=1S/C22H16F3N5O3/c1-30-11-18(17-10-27-12-28-21(17)30)20(32)14-7-15(9-26-8-14)29-19(31)6-13-3-2-4-16(5-13)33-22(23,24)25/h2-5,7-12H,6H2,1H3,(H,29,31)
InChIKeyWLNJFQMMBGWVDS-UHFFFAOYSA-N
XLogP3.67
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide with MolForge

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Related Compounds

Bay 61-3606
CID 10200390
4-Fluoro-2-((2-((2-methoxy-4-(1-propylpiperidin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218600
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
RIPK1 inhibitor 22b
CID 137321158
5-(3-(2-methoxyphenyl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 16750094
7-(2,2-Dimethylpropyl)-6-[(5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10004326
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(difluoromethoxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76903329
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]-methylene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 89463752
4-[[(3S,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162650738
N-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 10154537
N-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 10156251
BAY 61-3606 dihydrochloride
CID 11784504

Frequently Asked Questions

What is the IUPAC name of N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 90683699) is N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is Cn1cc(C(=O)c2cncc(NC(=O)Cc3cccc(OC(F)(F)F)c3)c2)c2cncnc21.
What is the InChIKey of N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is WLNJFQMMBGWVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c1-30-11-18(17-10-27-12-28-21(17)30)20(32)14-7-15(9-26-8-14)29-19(31)6-13-3-2-4-16(5-13)33-22(23,24)25/h2-5,7-12H,6H2,1H3,(H,29,31).
What are the key properties of N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 455.40 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 90683699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).