5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole

C25H31ClF2N6O — CID 155381668

IUPAC5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole
SMILESCC1(N2CCN(c3cc4c(cnn4-c4cnn(CCC5(C(F)F)CCC5)c4)cc3Cl)CC2)COC1
InChIInChI=1S/C25H31ClF2N6O/c1-24(16-35-17-24)32-9-7-31(8-10-32)22-12-21-18(11-20(22)26)13-30-34(21)19-14-29-33(15-19)6-5-25(23(27)28)3-2-4-25/h11-15,23H,2-10,16-17H2,1H3
InChIKeyUUJLGMUUMXZTPL-UHFFFAOYSA-N
MW505.01 g/mol
LogP4.61
Rot. Bonds7

About 5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole

5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole (PubChem CID 155381668) has the molecular formula C25H31ClF2N6O and a molecular weight of 505.01 g/mol. Its IUPAC name is 5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole.

Molecular Properties

Compound Name5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole
PubChem CID155381668
Molecular FormulaC25H31ClF2N6O
Molecular Weight505.01 g/mol
Exact Mass504.22
IUPAC Name5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole
SMILESCC1(N2CCN(c3cc4c(cnn4-c4cnn(CCC5(C(F)F)CCC5)c4)cc3Cl)CC2)COC1
InChIInChI=1S/C25H31ClF2N6O/c1-24(16-35-17-24)32-9-7-31(8-10-32)22-12-21-18(11-20(22)26)13-30-34(21)19-14-29-33(15-19)6-5-25(23(27)28)3-2-4-25/h11-15,23H,2-10,16-17H2,1H3
InChIKeyUUJLGMUUMXZTPL-UHFFFAOYSA-N
XLogP4.61
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.01
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole?
The IUPAC name of 5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole (CID 155381668) is 5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole.
What is the SMILES notation for 5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole?
The canonical SMILES for 5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole is CC1(N2CCN(c3cc4c(cnn4-c4cnn(CCC5(C(F)F)CCC5)c4)cc3Cl)CC2)COC1.
What is the InChIKey of 5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole?
The InChIKey is UUJLGMUUMXZTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF2N6O/c1-24(16-35-17-24)32-9-7-31(8-10-32)22-12-21-18(11-20(22)26)13-30-34(21)19-14-29-33(15-19)6-5-25(23(27)28)3-2-4-25/h11-15,23H,2-10,16-17H2,1H3.
What are the key properties of 5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole?
5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole has a molecular weight of 505.01 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[1-[2-[1-(difluoromethyl)cyclobutyl]ethyl]pyrazol-4-yl]-6-[4-(3-methyloxetan-3-yl)piperazin-1-yl]indazole is sourced from PubChem (CID 155381668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).