2-(2-methylpyrimidin-5-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

C27H36F3N5O3 — CID 155347365

IUPAC2-(2-methylpyrimidin-5-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
SMILESCc1ncc(OCC(=O)NC2CCC(CCN3CCc4ccc(O[C@H](C)C(F)(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C27H36F3N5O3/c1-18(27(28,29)30)38-26-8-5-21-10-13-35(14-11-24(21)34-26)12-9-20-3-6-22(7-4-20)33-25(36)17-37-23-15-31-19(2)32-16-23/h5,8,15-16,18,20,22H,3-4,6-7,9-14,17H2,1-2H3,(H,33,36)/t18-,20?,22?/m1/s1
InChIKeyJJZYJNHNBLRMSV-HOHBBMLPSA-N
MW535.61 g/mol
LogP4.05
Rot. Bonds9

About 2-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-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 155347365) has the molecular formula C27H36F3N5O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is 2-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-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 CID155347365
Molecular FormulaC27H36F3N5O3
Molecular Weight535.61 g/mol
Exact Mass535.28
IUPAC Name2-(2-methylpyrimidin-5-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
SMILESCc1ncc(OCC(=O)NC2CCC(CCN3CCc4ccc(O[C@H](C)C(F)(F)F)nc4CC3)CC2)cn1
InChIInChI=1S/C27H36F3N5O3/c1-18(27(28,29)30)38-26-8-5-21-10-13-35(14-11-24(21)34-26)12-9-20-3-6-22(7-4-20)33-25(36)17-37-23-15-31-19(2)32-16-23/h5,8,15-16,18,20,22H,3-4,6-7,9-14,17H2,1-2H3,(H,33,36)/t18-,20?,22?/m1/s1
InChIKeyJJZYJNHNBLRMSV-HOHBBMLPSA-N
XLogP4.05
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-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 155347365) is 2-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-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 Cc1ncc(OCC(=O)NC2CCC(CCN3CCc4ccc(O[C@H](C)C(F)(F)F)nc4CC3)CC2)cn1.
What is the InChIKey of 2-(2-methylpyrimidin-5-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 JJZYJNHNBLRMSV-HOHBBMLPSA-N. The full InChI is InChI=1S/C27H36F3N5O3/c1-18(27(28,29)30)38-26-8-5-21-10-13-35(14-11-24(21)34-26)12-9-20-3-6-22(7-4-20)33-25(36)17-37-23-15-31-19(2)32-16-23/h5,8,15-16,18,20,22H,3-4,6-7,9-14,17H2,1-2H3,(H,33,36)/t18-,20?,22?/m1/s1.
What are the key properties of 2-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-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 535.61 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrimidin-5-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 155347365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).