CID 171530904

C32H40BF4N5S — CID 171530904

IUPAC—
SMILESCCc1cc(C)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3F)cccn2c1SC(F)(F)F.[B]C(C)CNC=C
InChIInChI=1S/C27H30F4N4S.C5H10BN/c1-4-19-15-18(2)9-10-22(19)32-12-5-7-20-16-25-24(33-23-11-14-34(3)17-21(23)28)8-6-13-35(25)26(20)36-27(29,30)31;1-3-7-4-5(2)6/h6,8-10,13,15-16,21,23,32-33H,4,11-12,14,17H2,1-3H3;3,5,7H,1,4H2,2H3
InChIKeyWYANMPVQXWVRTK-UHFFFAOYSA-N
MW613.58 g/mol
LogP7.04
Rot. Bonds9

About CID 171530904

CID 171530904 (PubChem CID 171530904) has the molecular formula C32H40BF4N5S and a molecular weight of 613.58 g/mol.

Molecular Properties

Compound NameCID 171530904
PubChem CID171530904
Molecular FormulaC32H40BF4N5S
Molecular Weight613.58 g/mol
Exact Mass613.30
IUPAC Name—
SMILESCCc1cc(C)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3F)cccn2c1SC(F)(F)F.[B]C(C)CNC=C
InChIInChI=1S/C27H30F4N4S.C5H10BN/c1-4-19-15-18(2)9-10-22(19)32-12-5-7-20-16-25-24(33-23-11-14-34(3)17-21(23)28)8-6-13-35(25)26(20)36-27(29,30)31;1-3-7-4-5(2)6/h6,8-10,13,15-16,21,23,32-33H,4,11-12,14,17H2,1-3H3;3,5,7H,1,4H2,2H3
InChIKeyWYANMPVQXWVRTK-UHFFFAOYSA-N
XLogP7.04
TPSA43.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.58
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 171530904?
The IUPAC name of CID 171530904 (CID 171530904) is not available.
What is the SMILES notation for CID 171530904?
The canonical SMILES for CID 171530904 is CCc1cc(C)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3F)cccn2c1SC(F)(F)F.[B]C(C)CNC=C.
What is the InChIKey of CID 171530904?
The InChIKey is WYANMPVQXWVRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4S.C5H10BN/c1-4-19-15-18(2)9-10-22(19)32-12-5-7-20-16-25-24(33-23-11-14-34(3)17-21(23)28)8-6-13-35(25)26(20)36-27(29,30)31;1-3-7-4-5(2)6/h6,8-10,13,15-16,21,23,32-33H,4,11-12,14,17H2,1-3H3;3,5,7H,1,4H2,2H3.
What are the key properties of CID 171530904?
CID 171530904 has a molecular weight of 613.58 g/mol, XLogP of 7.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171530904 is sourced from PubChem (CID 171530904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).