3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide

C21H19F3N4O3 — CID 123605560

IUPAC3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide
SMILESC#CCNC(=O)c1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cnc1N1CCCC1
InChIInChI=1S/C21H19F3N4O3/c1-2-9-25-20(30)17-12-14(13-26-18(17)28-10-3-4-11-28)19(29)27-15-5-7-16(8-6-15)31-21(22,23)24/h1,5-8,12-13H,3-4,9-11H2,(H,25,30)(H,27,29)
InChIKeyHPERCZSTYFBKLY-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.20
Rot. Bonds6

About 3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide

3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide (PubChem CID 123605560) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide
PubChem CID123605560
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide
SMILESC#CCNC(=O)c1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cnc1N1CCCC1
InChIInChI=1S/C21H19F3N4O3/c1-2-9-25-20(30)17-12-14(13-26-18(17)28-10-3-4-11-28)19(29)27-15-5-7-16(8-6-15)31-21(22,23)24/h1,5-8,12-13H,3-4,9-11H2,(H,25,30)(H,27,29)
InChIKeyHPERCZSTYFBKLY-UHFFFAOYSA-N
XLogP3.20
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2,6-difluoro-4-pyridinyl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 123948489
5-(5-methyl-1H-imidazol-2-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 123565795
5-(4-fluoro-1H-pyrazol-5-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 123827734
6-(4-methyl-1,4-diazepan-1-yl)-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118195221
N-[4-(1,1-difluoroethoxy)phenyl]-5-pyrazin-2-yl-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 146184263
3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 123866458
N-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
CID 174139301
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-cyano-1H-pyrrol-2-yl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 123610230
N-[4-(1-cyano-1-fluoroethoxy)phenyl]-5-pyrazin-2-yl-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 170280273
N-(2-piperidin-1-ylpyrimidin-5-yl)-4-(trifluoromethoxy)benzamide
CID 122298622
5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide
CID 135258323
6-(2-methoxyethoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 174744009

Frequently Asked Questions

What is the IUPAC name of 3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide?
The IUPAC name of 3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide (CID 123605560) is 3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide?
The canonical SMILES for 3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide is C#CCNC(=O)c1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cnc1N1CCCC1.
What is the InChIKey of 3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide?
The InChIKey is HPERCZSTYFBKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-2-9-25-20(30)17-12-14(13-26-18(17)28-10-3-4-11-28)19(29)27-15-5-7-16(8-6-15)31-21(22,23)24/h1,5-8,12-13H,3-4,9-11H2,(H,25,30)(H,27,29).
What are the key properties of 3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide?
3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide has a molecular weight of 432.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-prop-2-ynyl-2-pyrrolidin-1-yl-5-N-[4-(trifluoromethoxy)phenyl]pyridine-3,5-dicarboxamide is sourced from PubChem (CID 123605560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).