8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole

C25H30FN5 — CID 178157037

IUPAC8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole
SMILESC=C/C=C\C1=C(C)CCCc2cn(-c3ccc(N4CCC(N5CC(F)C5)C4)nc3)nc21
InChIInChI=1S/C25H30FN5/c1-3-4-8-23-18(2)6-5-7-19-14-31(28-25(19)23)21-9-10-24(27-13-21)29-12-11-22(17-29)30-15-20(26)16-30/h3-4,8-10,13-14,20,22H,1,5-7,11-12,15-17H2,2H3/b8-4-
InChIKeyIINRUARYDWESSO-YWEYNIOJSA-N
MW419.55 g/mol
LogP4.35
Rot. Bonds5

About 8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole

8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole (PubChem CID 178157037) has the molecular formula C25H30FN5 and a molecular weight of 419.55 g/mol. Its IUPAC name is 8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole.

Molecular Properties

Compound Name8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole
PubChem CID178157037
Molecular FormulaC25H30FN5
Molecular Weight419.55 g/mol
Exact Mass419.25
IUPAC Name8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole
SMILESC=C/C=C\C1=C(C)CCCc2cn(-c3ccc(N4CCC(N5CC(F)C5)C4)nc3)nc21
InChIInChI=1S/C25H30FN5/c1-3-4-8-23-18(2)6-5-7-19-14-31(28-25(19)23)21-9-10-24(27-13-21)29-12-11-22(17-29)30-15-20(26)16-30/h3-4,8-10,13-14,20,22H,1,5-7,11-12,15-17H2,2H3/b8-4-
InChIKeyIINRUARYDWESSO-YWEYNIOJSA-N
XLogP4.35
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole with MolForge

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Related Compounds

7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole
CID 178157160
2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-7-ethenyl-4H-pyrano[4,3-c]pyrazol-6-amine;fluorocyclobutane
CID 178157079
1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine
CID 178157251
1-[5-[4-ethyl-3-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazol-1-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine
CID 178156800
1-[1-(5-propan-2-yl-2-pyridinyl)pyrrolidin-3-yl]azetidin-3-ol
CID 163566673
2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-6H-pyrrolo[3,4-c]pyrazol-4-one
CID 168786987
2-(4-chlorophenyl)-5-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;hydrochloride
CID 46189308
5-[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(4-chlorophenyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 46189674
N-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine
CID 178157074
2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-(1-propan-2-ylpyrazol-4-yl)-6H-pyrrolo[3,4-c]pyrazol-4-one
CID 166837094
(7Z)-2-[6-[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]-3-pyridinyl]-7-ethylidene-N-methyl-4H-pyrano[4,3-c]pyrazol-6-imine;ethane;1-[5-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)-2-pyridinyl]piperidin-4-ol
CID 178157210
N-(3-fluorocyclobutyl)-N-methyl-1-[6-(4-methyl-3-prop-1-en-2-ylpyrazol-1-yl)-3-pyridinyl]piperidin-4-amine
CID 178157089

Frequently Asked Questions

What is the IUPAC name of 8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole?
The IUPAC name of 8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole (CID 178157037) is 8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole.
What is the SMILES notation for 8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole?
The canonical SMILES for 8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole is C=C/C=C\C1=C(C)CCCc2cn(-c3ccc(N4CCC(N5CC(F)C5)C4)nc3)nc21.
What is the InChIKey of 8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole?
The InChIKey is IINRUARYDWESSO-YWEYNIOJSA-N. The full InChI is InChI=1S/C25H30FN5/c1-3-4-8-23-18(2)6-5-7-19-14-31(28-25(19)23)21-9-10-24(27-13-21)29-12-11-22(17-29)30-15-20(26)16-30/h3-4,8-10,13-14,20,22H,1,5-7,11-12,15-17H2,2H3/b8-4-.
What are the key properties of 8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole?
8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole has a molecular weight of 419.55 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1Z)-buta-1,3-dienyl]-2-[6-[3-(3-fluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-7-methyl-5,6-dihydro-4H-cyclohepta[c]pyrazole is sourced from PubChem (CID 178157037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).