N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

C30H37F2N5O2 — CID 138671231

IUPACN-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
SMILESCn1cc2c(C(=O)NC3CCC(CCN4CCc5ccc(OC6CC(F)(F)C6)nc5CC4)CC3)cccc2n1
InChIInChI=1S/C30H37F2N5O2/c1-36-19-25-24(3-2-4-27(25)35-36)29(38)33-22-8-5-20(6-9-22)11-14-37-15-12-21-7-10-28(34-26(21)13-16-37)39-23-17-30(31,32)18-23/h2-4,7,10,19-20,22-23H,5-6,8-9,11-18H2,1H3,(H,33,38)
InChIKeyANUOVSVJABNEPR-UHFFFAOYSA-N
MW537.66 g/mol
LogP4.92
Rot. Bonds7

About N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (PubChem CID 138671231) has the molecular formula C30H37F2N5O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
PubChem CID138671231
Molecular FormulaC30H37F2N5O2
Molecular Weight537.66 g/mol
Exact Mass537.29
IUPAC NameN-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
SMILESCn1cc2c(C(=O)NC3CCC(CCN4CCc5ccc(OC6CC(F)(F)C6)nc5CC4)CC3)cccc2n1
InChIInChI=1S/C30H37F2N5O2/c1-36-19-25-24(3-2-4-27(25)35-36)29(38)33-22-8-5-20(6-9-22)11-14-37-15-12-21-7-10-28(34-26(21)13-16-37)39-23-17-30(31,32)18-23/h2-4,7,10,19-20,22-23H,5-6,8-9,11-18H2,1H3,(H,33,38)
InChIKeyANUOVSVJABNEPR-UHFFFAOYSA-N
XLogP4.92
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
The IUPAC name of N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (CID 138671231) is N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
The canonical SMILES for N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is Cn1cc2c(C(=O)NC3CCC(CCN4CCc5ccc(OC6CC(F)(F)C6)nc5CC4)CC3)cccc2n1.
What is the InChIKey of N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
The InChIKey is ANUOVSVJABNEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O2/c1-36-19-25-24(3-2-4-27(25)35-36)29(38)33-22-8-5-20(6-9-22)11-14-37-15-12-21-7-10-28(34-26(21)13-16-37)39-23-17-30(31,32)18-23/h2-4,7,10,19-20,22-23H,5-6,8-9,11-18H2,1H3,(H,33,38).
What are the key properties of N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is sourced from PubChem (CID 138671231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).