N-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-4-methylpent-4-enamide

C18H18F4N4O — CID 177050813

IUPACN-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-4-methylpent-4-enamide
SMILESC=C(C)CCC(=O)NC1CCn2nc(-c3cc(C(F)(F)F)ncc3F)cc21
InChIInChI=1S/C18H18F4N4O/c1-10(2)3-4-17(27)24-13-5-6-26-15(13)8-14(25-26)11-7-16(18(20,21)22)23-9-12(11)19/h7-9,13H,1,3-6H2,2H3,(H,24,27)
InChIKeyWMSXXNFLWPZZJF-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.02
Rot. Bonds5

About N-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-4-methylpent-4-enamide

N-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-4-methylpent-4-enamide (PubChem CID 177050813) has the molecular formula C18H18F4N4O and a molecular weight of 382.36 g/mol. Its IUPAC name is N-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-4-methylpent-4-enamide.

Molecular Properties

Compound NameN-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-4-methylpent-4-enamide
PubChem CID177050813
Molecular FormulaC18H18F4N4O
Molecular Weight382.36 g/mol
Exact Mass382.14
IUPAC NameN-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-4-methylpent-4-enamide
SMILESC=C(C)CCC(=O)NC1CCn2nc(-c3cc(C(F)(F)F)ncc3F)cc21
InChIInChI=1S/C18H18F4N4O/c1-10(2)3-4-17(27)24-13-5-6-26-15(13)8-14(25-26)11-7-16(18(20,21)22)23-9-12(11)19/h7-9,13H,1,3-6H2,2H3,(H,24,27)
InChIKeyWMSXXNFLWPZZJF-UHFFFAOYSA-N
XLogP4.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide
CID 177050654
N-[(4R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 177296023
3-cyano-N-[(4S)-2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
CID 177051330
3-fluoro-N-[(4R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)benzamide
CID 177295959
N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-2-methylpropane-2-sulfinamide
CID 177050377
N-[(4R)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 177296209
2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide
CID 177050566
3-fluoro-5-(2-hydroxypropan-2-yl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
CID 177296222
4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
CID 177050279
5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pyrazine-2-carboxamide
CID 177050534
N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 177296060
2,6-dimethyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pyridine-4-carboxamide
CID 177051168

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-4-methylpent-4-enamide?
The IUPAC name of N-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-4-methylpent-4-enamide (CID 177050813) is N-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-4-methylpent-4-enamide.
What is the SMILES notation for N-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-4-methylpent-4-enamide?
The canonical SMILES for N-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-4-methylpent-4-enamide is C=C(C)CCC(=O)NC1CCn2nc(-c3cc(C(F)(F)F)ncc3F)cc21.
What is the InChIKey of N-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-4-methylpent-4-enamide?
The InChIKey is WMSXXNFLWPZZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O/c1-10(2)3-4-17(27)24-13-5-6-26-15(13)8-14(25-26)11-7-16(18(20,21)22)23-9-12(11)19/h7-9,13H,1,3-6H2,2H3,(H,24,27).
What are the key properties of N-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-4-methylpent-4-enamide?
N-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-4-methylpent-4-enamide has a molecular weight of 382.36 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-fluoro-2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]-4-methylpent-4-enamide is sourced from PubChem (CID 177050813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).