5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

About 5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (PubChem CID 144793960) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is 5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name	5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
PubChem CID	144793960
Molecular Formula	C22H17F3N4O2
Molecular Weight	426.40 g/mol
Exact Mass	426.13
IUPAC Name	5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILES	CN1CC[C@@H](C#Cc2cccc(-c3cc4c(C(F)(F)F)c[nH]c4c(C(N)=O)n3)c2)C1=O
InChI	InChI=1S/C22H17F3N4O2/c1-29-8-7-13(21(29)31)6-5-12-3-2-4-14(9-12)17-10-15-16(22(23,24)25)11-27-18(15)19(28-17)20(26)30/h2-4,9-11,13,27H,7-8H2,1H3,(H2,26,30)/t13-/m1/s1
InChIKey	HHXOHWVJYFGNKE-CYBMUJFWSA-N
XLogP	3.18
TPSA	92.08 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	2
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.40
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?

The IUPAC name of 5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (CID 144793960) is 5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.

What is the SMILES notation for 5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?

The canonical SMILES for 5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is CN1CC[C@@H](C#Cc2cccc(-c3cc4c(C(F)(F)F)c[nH]c4c(C(N)=O)n3)c2)C1=O.

What is the InChIKey of 5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?

The InChIKey is HHXOHWVJYFGNKE-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H17F3N4O2/c1-29-8-7-13(21(29)31)6-5-12-3-2-4-14(9-12)17-10-15-16(22(23,24)25)11-27-18(15)19(28-17)20(26)30/h2-4,9-11,13,27H,7-8H2,1H3,(H2,26,30)/t13-/m1/s1.

What are the key properties of 5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?

5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide has a molecular weight of 426.40 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 144793960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).