2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide

C26H36F3N5O3 — CID 155347485

IUPAC2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
SMILESC[C@@H](Oc1ccc2c(n1)CCN(CCC1CCC(NC(=O)COc3cnn(C)c3)CC1)CC2)C(F)(F)F
InChIInChI=1S/C26H36F3N5O3/c1-18(26(27,28)29)37-25-8-5-20-10-13-34(14-11-23(20)32-25)12-9-19-3-6-21(7-4-19)31-24(35)17-36-22-15-30-33(2)16-22/h5,8,15-16,18-19,21H,3-4,6-7,9-14,17H2,1-2H3,(H,31,35)/t18-,19?,21?/m1/s1
InChIKeyOIJAOTPYMBONBE-LWEYNCJUSA-N
MW523.60 g/mol
LogP3.69
Rot. Bonds9

About 2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide

2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide (PubChem CID 155347485) has the molecular formula C26H36F3N5O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
PubChem CID155347485
Molecular FormulaC26H36F3N5O3
Molecular Weight523.60 g/mol
Exact Mass523.28
IUPAC Name2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
SMILESC[C@@H](Oc1ccc2c(n1)CCN(CCC1CCC(NC(=O)COc3cnn(C)c3)CC1)CC2)C(F)(F)F
InChIInChI=1S/C26H36F3N5O3/c1-18(26(27,28)29)37-25-8-5-20-10-13-34(14-11-23(20)32-25)12-9-19-3-6-21(7-4-19)31-24(35)17-36-22-15-30-33(2)16-22/h5,8,15-16,18-19,21H,3-4,6-7,9-14,17H2,1-2H3,(H,31,35)/t18-,19?,21?/m1/s1
InChIKeyOIJAOTPYMBONBE-LWEYNCJUSA-N
XLogP3.69
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The IUPAC name of 2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide (CID 155347485) is 2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide is C[C@@H](Oc1ccc2c(n1)CCN(CCC1CCC(NC(=O)COc3cnn(C)c3)CC1)CC2)C(F)(F)F.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The InChIKey is OIJAOTPYMBONBE-LWEYNCJUSA-N. The full InChI is InChI=1S/C26H36F3N5O3/c1-18(26(27,28)29)37-25-8-5-20-10-13-34(14-11-23(20)32-25)12-9-19-3-6-21(7-4-19)31-24(35)17-36-22-15-30-33(2)16-22/h5,8,15-16,18-19,21H,3-4,6-7,9-14,17H2,1-2H3,(H,31,35)/t18-,19?,21?/m1/s1.
What are the key properties of 2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 523.60 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)oxy-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 155347485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).