1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine

C23H27FN6O — CID 178157251

IUPAC1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine
SMILESC=CC1=C(N=C)OCc2cn(-c3ccc(N4CCC(NC5CC(F)C5)CC4)nc3)nc21
InChIInChI=1S/C23H27FN6O/c1-3-20-22-15(14-31-23(20)25-2)13-30(28-22)19-4-5-21(26-12-19)29-8-6-17(7-9-29)27-18-10-16(24)11-18/h3-5,12-13,16-18,27H,1-2,6-11,14H2
InChIKeyAXHZVLUURHBUIW-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.41
Rot. Bonds6

About 1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine

1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine (PubChem CID 178157251) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine
PubChem CID178157251
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine
SMILESC=CC1=C(N=C)OCc2cn(-c3ccc(N4CCC(NC5CC(F)C5)CC4)nc3)nc21
InChIInChI=1S/C23H27FN6O/c1-3-20-22-15(14-31-23(20)25-2)13-30(28-22)19-4-5-21(26-12-19)29-8-6-17(7-9-29)27-18-10-16(24)11-18/h3-5,12-13,16-18,27H,1-2,6-11,14H2
InChIKeyAXHZVLUURHBUIW-UHFFFAOYSA-N
XLogP3.41
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]-7-ethenyl-4H-pyrano[4,3-c]pyrazol-6-amine;fluorocyclobutane
CID 178157079
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
7-[(1Z)-buta-1,3-dienyl]-6-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrano[4,3-c]pyrazole
CID 178157160
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
(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
1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-N-(oxetan-3-yl)piperidin-4-amine
CID 172595362
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
5-[6-methylidene-2-(6-pyrrolidin-1-yl-3-pyridinyl)-4H-pyrrolo[3,4-c]pyrazol-5-yl]-1,3-thiazole
CID 168879068
CID 178156942
CID 178156942
1-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-N-(oxetan-3-yl)piperidin-4-amine
CID 172595458

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine?
The IUPAC name of 1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine (CID 178157251) is 1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine.
What is the SMILES notation for 1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine?
The canonical SMILES for 1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine is C=CC1=C(N=C)OCc2cn(-c3ccc(N4CCC(NC5CC(F)C5)CC4)nc3)nc21.
What is the InChIKey of 1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine?
The InChIKey is AXHZVLUURHBUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-3-20-22-15(14-31-23(20)25-2)13-30(28-22)19-4-5-21(26-12-19)29-8-6-17(7-9-29)27-18-10-16(24)11-18/h3-5,12-13,16-18,27H,1-2,6-11,14H2.
What are the key properties of 1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine?
1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine has a molecular weight of 422.51 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine is sourced from PubChem (CID 178157251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).