[4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone

C22H29F5N4O2 — CID 142498965

IUPAC[4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
SMILESCOCCN1CCc2[nH]nc(C(=O)N3CCC(/C(C)=C(C(/F)=C(\C)F)\C(F)(F)F)CC3)c2C1
InChIInChI=1S/C22H29F5N4O2/c1-13(18(22(25,26)27)19(24)14(2)23)15-4-8-31(9-5-15)21(32)20-16-12-30(10-11-33-3)7-6-17(16)28-29-20/h15H,4-12H2,1-3H3,(H,28,29)/b18-13-,19-14-
InChIKeyXQSHBJYNLAWQIJ-SXQSXHJWSA-N
MW476.49 g/mol
LogP4.32
Rot. Bonds6

About [4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone

[4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone (PubChem CID 142498965) has the molecular formula C22H29F5N4O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is [4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
PubChem CID142498965
Molecular FormulaC22H29F5N4O2
Molecular Weight476.49 g/mol
Exact Mass476.22
IUPAC Name[4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
SMILESCOCCN1CCc2[nH]nc(C(=O)N3CCC(/C(C)=C(C(/F)=C(\C)F)\C(F)(F)F)CC3)c2C1
InChIInChI=1S/C22H29F5N4O2/c1-13(18(22(25,26)27)19(24)14(2)23)15-4-8-31(9-5-15)21(32)20-16-12-30(10-11-33-3)7-6-17(16)28-29-20/h15H,4-12H2,1-3H3,(H,28,29)/b18-13-,19-14-
InChIKeyXQSHBJYNLAWQIJ-SXQSXHJWSA-N
XLogP4.32
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone with MolForge

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Related Compounds

[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
CID 118483326
(4-(3,5-difluoro-2-(trifluoromethyl)phenyl)piperidin-1-yl)(5-(2-methoxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanone
CID 118483407
[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[6-(2-methoxyethyl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-yl]methanone
CID 118483494
[4-[3-Fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[6-(2-methoxyethyl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-yl]methanone
CID 118489399
8-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane
CID 56871969
3-methyl-7-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
CID 56895561
2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72912648
[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 75384386
(4-Methylpiperazin-1-yl)-[5-(oxan-4-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
CID 97367677
2,5-Dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
CID 97388940
(4-Methylpiperazin-1-yl)-(5-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 97388964
4-(5-Propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one
CID 97388975

Frequently Asked Questions

What is the IUPAC name of [4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
The IUPAC name of [4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone (CID 142498965) is [4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone.
What is the SMILES notation for [4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
The canonical SMILES for [4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone is COCCN1CCc2[nH]nc(C(=O)N3CCC(/C(C)=C(C(/F)=C(\C)F)\C(F)(F)F)CC3)c2C1.
What is the InChIKey of [4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
The InChIKey is XQSHBJYNLAWQIJ-SXQSXHJWSA-N. The full InChI is InChI=1S/C22H29F5N4O2/c1-13(18(22(25,26)27)19(24)14(2)23)15-4-8-31(9-5-15)21(32)20-16-12-30(10-11-33-3)7-6-17(16)28-29-20/h15H,4-12H2,1-3H3,(H,28,29)/b18-13-,19-14-.
What are the key properties of [4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
[4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone has a molecular weight of 476.49 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2Z,4Z)-4,5-difluoro-3-(trifluoromethyl)hexa-2,4-dien-2-yl]piperidin-1-yl]-[5-(2-methoxyethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone is sourced from PubChem (CID 142498965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).