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LSPAUXRXDRUAFX-XJTLEKEGSA-N

C29H34F5N5O — CID 155791936

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-fluoro-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
SMILESCn1cc2c(C(=O)NC3CCC(F)(CCN4CCc5ccc(CCC(F)(F)F)nc5CC4)CC3)ccc(F)c2n1
InChIInChI=1S/C29H34F5N5O/c1-38-18-23-22(4-5-24(30)26(23)37-38)27(40)36-21-6-11-28(31,12-7-21)14-17-39-15-9-19-2-3-20(8-13-29(32,33)34)35-25(19)10-16-39/h2-5,18,21H,6-17H2,1H3,(H,36,40)
InChIKeyLSPAUXRXDRUAFX-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.47
Rot. Bonds7

About LSPAUXRXDRUAFX-XJTLEKEGSA-N

LSPAUXRXDRUAFX-XJTLEKEGSA-N (PubChem CID 155791936) has the molecular formula C29H34F5N5O and a molecular weight of 563.62 g/mol. Its IUPAC name is 7-fluoro-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.

Molecular Properties

Compound NameLSPAUXRXDRUAFX-XJTLEKEGSA-N
PubChem CID155791936
Molecular FormulaC29H34F5N5O
Molecular Weight563.62 g/mol
Exact Mass563.27
IUPAC Name7-fluoro-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
SMILESCn1cc2c(C(=O)NC3CCC(F)(CCN4CCc5ccc(CCC(F)(F)F)nc5CC4)CC3)ccc(F)c2n1
InChIInChI=1S/C29H34F5N5O/c1-38-18-23-22(4-5-24(30)26(23)37-38)27(40)36-21-6-11-28(31,12-7-21)14-17-39-15-9-19-2-3-20(8-13-29(32,33)34)35-25(19)10-16-39/h2-5,18,21H,6-17H2,1H3,(H,36,40)
InChIKeyLSPAUXRXDRUAFX-UHFFFAOYSA-N
XLogP5.47
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of LSPAUXRXDRUAFX-XJTLEKEGSA-N?
The IUPAC name of LSPAUXRXDRUAFX-XJTLEKEGSA-N (CID 155791936) is 7-fluoro-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.
What is the SMILES notation for LSPAUXRXDRUAFX-XJTLEKEGSA-N?
The canonical SMILES for LSPAUXRXDRUAFX-XJTLEKEGSA-N is Cn1cc2c(C(=O)NC3CCC(F)(CCN4CCc5ccc(CCC(F)(F)F)nc5CC4)CC3)ccc(F)c2n1.
What is the InChIKey of LSPAUXRXDRUAFX-XJTLEKEGSA-N?
The InChIKey is LSPAUXRXDRUAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F5N5O/c1-38-18-23-22(4-5-24(30)26(23)37-38)27(40)36-21-6-11-28(31,12-7-21)14-17-39-15-9-19-2-3-20(8-13-29(32,33)34)35-25(19)10-16-39/h2-5,18,21H,6-17H2,1H3,(H,36,40).
What are the key properties of LSPAUXRXDRUAFX-XJTLEKEGSA-N?
LSPAUXRXDRUAFX-XJTLEKEGSA-N has a molecular weight of 563.62 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for LSPAUXRXDRUAFX-XJTLEKEGSA-N is sourced from PubChem (CID 155791936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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