N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

C29H37F2N5O2 — CID 155791868

IUPACN-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
SMILESCC(Oc1ccc2c(n1)CCN(CCC1CCC(NC(=O)c3cccc4nn(C)cc34)CC1)CC2)C(F)F
InChIInChI=1S/C29H37F2N5O2/c1-19(28(30)31)38-27-11-8-21-13-16-36(17-14-25(21)33-27)15-12-20-6-9-22(10-7-20)32-29(37)23-4-3-5-26-24(23)18-35(2)34-26/h3-5,8,11,18-20,22,28H,6-7,9-10,12-17H2,1-2H3,(H,32,37)
InChIKeyKXLVLBLWZFPQLE-UHFFFAOYSA-N
MW525.64 g/mol
LogP4.78
Rot. Bonds8

About N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (PubChem CID 155791868) has the molecular formula C29H37F2N5O2 and a molecular weight of 525.64 g/mol. Its IUPAC name is N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
PubChem CID155791868
Molecular FormulaC29H37F2N5O2
Molecular Weight525.64 g/mol
Exact Mass525.29
IUPAC NameN-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
SMILESCC(Oc1ccc2c(n1)CCN(CCC1CCC(NC(=O)c3cccc4nn(C)cc34)CC1)CC2)C(F)F
InChIInChI=1S/C29H37F2N5O2/c1-19(28(30)31)38-27-11-8-21-13-16-36(17-14-25(21)33-27)15-12-20-6-9-22(10-7-20)32-29(37)23-4-3-5-26-24(23)18-35(2)34-26/h3-5,8,11,18-20,22,28H,6-7,9-10,12-17H2,1-2H3,(H,32,37)
InChIKeyKXLVLBLWZFPQLE-UHFFFAOYSA-N
XLogP4.78
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-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-(1,1-difluoropropan-2-yloxy)-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-(1,1-difluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (CID 155791868) is N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-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-(1,1-difluoropropan-2-yloxy)-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-(1,1-difluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is CC(Oc1ccc2c(n1)CCN(CCC1CCC(NC(=O)c3cccc4nn(C)cc34)CC1)CC2)C(F)F.
What is the InChIKey of N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
The InChIKey is KXLVLBLWZFPQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N5O2/c1-19(28(30)31)38-27-11-8-21-13-16-36(17-14-25(21)33-27)15-12-20-6-9-22(10-7-20)32-29(37)23-4-3-5-26-24(23)18-35(2)34-26/h3-5,8,11,18-20,22,28H,6-7,9-10,12-17H2,1-2H3,(H,32,37).
What are the key properties of N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide has a molecular weight of 525.64 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is sourced from PubChem (CID 155791868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).