CID 148672028

C31H35F2IN5O2- — CID 148672028

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2nccc([C@@]34C[I-]C[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)C1
InChIInChI=1S/C31H35F2IN5O2/c1-29(2,3)41-28(40)39-13-7-8-18(16-39)27-35-12-11-24(36-27)31-17-34-15-20(30(31,4)5)19-14-23(37-38-26(19)31)25-21(32)9-6-10-22(25)33/h6,9-12,14,18,20H,7-8,13,15-17H2,1-5H3/q-1/t18-,20+,31+/m1/s1
InChIKeyQDZMTOVJPKQTSO-URWSEJSBSA-N
MW674.55 g/mol
LogP2.84
Rot. Bonds3

About CID 148672028

CID 148672028 (PubChem CID 148672028) has the molecular formula C31H35F2IN5O2- and a molecular weight of 674.55 g/mol.

Molecular Properties

Compound NameCID 148672028
PubChem CID148672028
Molecular FormulaC31H35F2IN5O2-
Molecular Weight674.55 g/mol
Exact Mass674.18
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2nccc([C@@]34C[I-]C[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)C1
InChIInChI=1S/C31H35F2IN5O2/c1-29(2,3)41-28(40)39-13-7-8-18(16-39)27-35-12-11-24(36-27)31-17-34-15-20(30(31,4)5)19-14-23(37-38-26(19)31)25-21(32)9-6-10-22(25)33/h6,9-12,14,18,20H,7-8,13,15-17H2,1-5H3/q-1/t18-,20+,31+/m1/s1
InChIKeyQDZMTOVJPKQTSO-URWSEJSBSA-N
XLogP2.84
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135288053
1-[4-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-carboxamide
CID 135297879
4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrimidine-2-carboxamide
CID 135287563
tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
CID 91809727
3-[1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]-N-methylpropanamide
CID 139432438
5-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid
CID 139432571
[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl] trifluoromethanesulfonate
CID 122672724
5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyridine-2-carboxamide
CID 135296089
methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate
CID 134262392
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135296042

Frequently Asked Questions

What is the IUPAC name of CID 148672028?
The IUPAC name of CID 148672028 (CID 148672028) is not available.
What is the SMILES notation for CID 148672028?
The canonical SMILES for CID 148672028 is CC(C)(C)OC(=O)N1CCC[C@@H](c2nccc([C@@]34C[I-]C[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)C1.
What is the InChIKey of CID 148672028?
The InChIKey is QDZMTOVJPKQTSO-URWSEJSBSA-N. The full InChI is InChI=1S/C31H35F2IN5O2/c1-29(2,3)41-28(40)39-13-7-8-18(16-39)27-35-12-11-24(36-27)31-17-34-15-20(30(31,4)5)19-14-23(37-38-26(19)31)25-21(32)9-6-10-22(25)33/h6,9-12,14,18,20H,7-8,13,15-17H2,1-5H3/q-1/t18-,20+,31+/m1/s1.
What are the key properties of CID 148672028?
CID 148672028 has a molecular weight of 674.55 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 148672028 is sourced from PubChem (CID 148672028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).