CID 166080332

C27H30F4N6O+ — CID 166080332

IUPAC—
SMILESC[N+]1=CN=N[C]1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCC4)cn3c2=O)c1)C1CCC1.F
InChIInChI=1S/C27H29F3N6O.FH/c1-33-17-31-32-25(33)24(19-6-4-7-19)20-8-5-9-21(13-20)35-16-23-22(27(28,29)30)12-18(15-36(23)26(35)37)14-34-10-2-3-11-34;/h5,8-9,12-13,15-17,19,24H,2-4,6-7,10-11,14H2,1H3;1H/q+1;/t24-;/m1./s1
InChIKeyOSSTXHFMCIDNCV-GJFSDDNBSA-N
MW530.57 g/mol
LogP5.37
Rot. Bonds6

About CID 166080332

CID 166080332 (PubChem CID 166080332) has the molecular formula C27H30F4N6O+ and a molecular weight of 530.57 g/mol.

Molecular Properties

Compound NameCID 166080332
PubChem CID166080332
Molecular FormulaC27H30F4N6O+
Molecular Weight530.57 g/mol
Exact Mass530.24
IUPAC Name—
SMILESC[N+]1=CN=N[C]1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCC4)cn3c2=O)c1)C1CCC1.F
InChIInChI=1S/C27H29F3N6O.FH/c1-33-17-31-32-25(33)24(19-6-4-7-19)20-8-5-9-21(13-20)35-16-23-22(27(28,29)30)12-18(15-36(23)26(35)37)14-34-10-2-3-11-34;/h5,8-9,12-13,15-17,19,24H,2-4,6-7,10-11,14H2,1H3;1H/q+1;/t24-;/m1./s1
InChIKeyOSSTXHFMCIDNCV-GJFSDDNBSA-N
XLogP5.37
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 178155957
CID 178155957
CID 166080028
CID 166080028
CID 166080318
CID 166080318
CID 166079773
CID 166079773
CID 166080319
CID 166080319
CID 166079570
CID 166079570
2-[3-[(S)-cyclobutyl-(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080073
CID 178155775
CID 178155775
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080412
2-[3-[cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080031
2-[3-[cyclobutyl-(5-methyl-1,3-thiazol-4-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753041
2-[3-[(R)-cyclobutyl-(1-methylimidazol-2-yl)methyl]phenyl]-6-[[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753351

Frequently Asked Questions

What is the IUPAC name of CID 166080332?
The IUPAC name of CID 166080332 (CID 166080332) is not available.
What is the SMILES notation for CID 166080332?
The canonical SMILES for CID 166080332 is C[N+]1=CN=N[C]1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCC4)cn3c2=O)c1)C1CCC1.F.
What is the InChIKey of CID 166080332?
The InChIKey is OSSTXHFMCIDNCV-GJFSDDNBSA-N. The full InChI is InChI=1S/C27H29F3N6O.FH/c1-33-17-31-32-25(33)24(19-6-4-7-19)20-8-5-9-21(13-20)35-16-23-22(27(28,29)30)12-18(15-36(23)26(35)37)14-34-10-2-3-11-34;/h5,8-9,12-13,15-17,19,24H,2-4,6-7,10-11,14H2,1H3;1H/q+1;/t24-;/m1./s1.
What are the key properties of CID 166080332?
CID 166080332 has a molecular weight of 530.57 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166080332 is sourced from PubChem (CID 166080332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).