CID 172586455

C31H33F2IN5O3- — CID 172586455

IUPAC—
SMILESC=C(C)C(F)(F)C1=CN(C)C(c2ccc(COc3nc(-c4c(OC)ncnc4C4CC4)ncc3OC(C)C)cc2)=C[I-]1
InChIInChI=1S/C31H33F2IN5O3/c1-18(2)31(32,33)25-15-39(5)23(13-34-25)21-9-7-20(8-10-21)16-41-29-24(42-19(3)4)14-35-28(38-29)26-27(22-11-12-22)36-17-37-30(26)40-6/h7-10,13-15,17,19,22H,1,11-12,16H2,2-6H3/q-1
InChIKeyKYBSDQXKNWSYNX-UHFFFAOYSA-N
MW688.54 g/mol
LogP3.57
Rot. Bonds11

About CID 172586455

CID 172586455 (PubChem CID 172586455) has the molecular formula C31H33F2IN5O3- and a molecular weight of 688.54 g/mol.

Molecular Properties

Compound NameCID 172586455
PubChem CID172586455
Molecular FormulaC31H33F2IN5O3-
Molecular Weight688.54 g/mol
Exact Mass688.16
IUPAC Name—
SMILESC=C(C)C(F)(F)C1=CN(C)C(c2ccc(COc3nc(-c4c(OC)ncnc4C4CC4)ncc3OC(C)C)cc2)=C[I-]1
InChIInChI=1S/C31H33F2IN5O3/c1-18(2)31(32,33)25-15-39(5)23(13-34-25)21-9-7-20(8-10-21)16-41-29-24(42-19(3)4)14-35-28(38-29)26-27(22-11-12-22)36-17-37-30(26)40-6/h7-10,13-15,17,19,22H,1,11-12,16H2,2-6H3/q-1
InChIKeyKYBSDQXKNWSYNX-UHFFFAOYSA-N
XLogP3.57
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.54
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(difluoromethoxy)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172586423
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidine
CID 172585643
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(2,2-difluoroethyl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172586509
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-methylpyrimidine
CID 172586381
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(oxolan-3-yl)pyrimidine
CID 172586759
(E)-N-[1-[4-[[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxypyrimidin-4-yl]oxymethyl]-2-phosphanylphenyl]ethenyl]-3,3-difluoro-2-methyl-N-propan-2-ylbut-1-en-1-amine
CID 172585680
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methoxy-4-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethoxy]pyrimidine
CID 172586088
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-(4-ethylcyclohexen-1-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172586561
4-cyclopropyl-6-methoxy-5-[4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-2-yl]pyrimidine
CID 172585633
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine
CID 172585474
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydrothieno[3,4-d]pyrimidine
CID 172584079
tert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate
CID 172585876

Frequently Asked Questions

What is the IUPAC name of CID 172586455?
The IUPAC name of CID 172586455 (CID 172586455) is not available.
What is the SMILES notation for CID 172586455?
The canonical SMILES for CID 172586455 is C=C(C)C(F)(F)C1=CN(C)C(c2ccc(COc3nc(-c4c(OC)ncnc4C4CC4)ncc3OC(C)C)cc2)=C[I-]1.
What is the InChIKey of CID 172586455?
The InChIKey is KYBSDQXKNWSYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2IN5O3/c1-18(2)31(32,33)25-15-39(5)23(13-34-25)21-9-7-20(8-10-21)16-41-29-24(42-19(3)4)14-35-28(38-29)26-27(22-11-12-22)36-17-37-30(26)40-6/h7-10,13-15,17,19,22H,1,11-12,16H2,2-6H3/q-1.
What are the key properties of CID 172586455?
CID 172586455 has a molecular weight of 688.54 g/mol, XLogP of 3.57, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172586455 is sourced from PubChem (CID 172586455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).