4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C20H18F3N5O2 — CID 162362008

IUPAC4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(OC(F)(F)F)c4)CC3)c12
InChIInChI=1S/C20H18F3N5O2/c1-12-10-24-18-16(12)17(25-11-26-18)13-5-7-28(8-6-13)19(29)27-14-3-2-4-15(9-14)30-20(21,22)23/h2-5,9-11H,6-8H2,1H3,(H,27,29)(H,24,25,26)
InChIKeyXOSKGVORWORZSZ-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.49
Rot. Bonds3

About 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162362008) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162362008
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(OC(F)(F)F)c4)CC3)c12
InChIInChI=1S/C20H18F3N5O2/c1-12-10-24-18-16(12)17(25-11-26-18)13-5-7-28(8-6-13)19(29)27-14-3-2-4-15(9-14)30-20(21,22)23/h2-5,9-11H,6-8H2,1H3,(H,27,29)(H,24,25,26)
InChIKeyXOSKGVORWORZSZ-UHFFFAOYSA-N
XLogP4.49
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162362008) is 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(OC(F)(F)F)c4)CC3)c12.
What is the InChIKey of 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is XOSKGVORWORZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-12-10-24-18-16(12)17(25-11-26-18)13-5-7-28(8-6-13)19(29)27-14-3-2-4-15(9-14)30-20(21,22)23/h2-5,9-11H,6-8H2,1H3,(H,27,29)(H,24,25,26).
What are the key properties of 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162362008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).