N-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine

C25H32F2N4 — CID 178157074

IUPACN-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine
SMILESCC1=C(C)c2nn(-c3ccc(N4CCC(NC5CC(F)(F)C5)CC4)cc3)cc2CCC1
InChIInChI=1S/C25H32F2N4/c1-17-4-3-5-19-16-31(29-24(19)18(17)2)23-8-6-22(7-9-23)30-12-10-20(11-13-30)28-21-14-25(26,27)15-21/h6-9,16,20-21,28H,3-5,10-15H2,1-2H3
InChIKeyBITMTYIZPLSEDQ-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.36
Rot. Bonds4

About N-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine

N-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine (PubChem CID 178157074) has the molecular formula C25H32F2N4 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine
PubChem CID178157074
Molecular FormulaC25H32F2N4
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC NameN-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine
SMILESCC1=C(C)c2nn(-c3ccc(N4CCC(NC5CC(F)(F)C5)CC4)cc3)cc2CCC1
InChIInChI=1S/C25H32F2N4/c1-17-4-3-5-19-16-31(29-24(19)18(17)2)23-8-6-22(7-9-23)30-12-10-20(11-13-30)28-21-14-25(26,27)15-21/h6-9,16,20-21,28H,3-5,10-15H2,1-2H3
InChIKeyBITMTYIZPLSEDQ-UHFFFAOYSA-N
XLogP5.36
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-difluorocyclobutyl)-1-[4-(8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaen-4-yl)phenyl]azetidin-3-amine
CID 178157004
2-(4-methylphenyl)-5,6-dihydro-4H-indazol-7-one
CID 83892558
N-cyclobutyl-1-phenylpiperidin-4-amine
CID 103901830
1-[5-[7-ethenyl-6-(methylideneamino)-4H-pyrano[4,3-c]pyrazol-2-yl]-2-pyridinyl]-N-(3-fluorocyclobutyl)piperidin-4-amine
CID 178157251
N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine
CID 47000556
N-(2,2-dimethyloxan-4-yl)-1-phenylpiperidin-4-amine
CID 103904738
4-N-(1-phenylpiperidin-4-yl)cyclohexane-1,4-diamine
CID 102672687
1-[4-[4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl]phenyl]-5-methylpyrrolidin-2-one
CID 46988870
1-ethyl-4-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrrolidin-2-one
CID 56715047
3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde
CID 84617595
4,4-difluoro-1-(4-methylphenyl)piperidine;ethane
CID 145061539
(3R)-N-methyl-1-(4-methylphenyl)pyrrolidin-3-amine
CID 93285994

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine?
The IUPAC name of N-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine (CID 178157074) is N-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine is CC1=C(C)c2nn(-c3ccc(N4CCC(NC5CC(F)(F)C5)CC4)cc3)cc2CCC1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine?
The InChIKey is BITMTYIZPLSEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4/c1-17-4-3-5-19-16-31(29-24(19)18(17)2)23-8-6-22(7-9-23)30-12-10-20(11-13-30)28-21-14-25(26,27)15-21/h6-9,16,20-21,28H,3-5,10-15H2,1-2H3.
What are the key properties of N-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine?
N-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine has a molecular weight of 426.56 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-1-[4-(7,8-dimethyl-5,6-dihydro-4H-cyclohepta[c]pyrazol-2-yl)phenyl]piperidin-4-amine is sourced from PubChem (CID 178157074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).