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

C24H32F3N5O3 — CID 138670790

IUPAC2-(1-methylpyrazol-4-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide
SMILESCn1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)OC2)cn1
InChIInChI=1S/C24H32F3N5O3/c1-31-14-17(13-28-31)12-22(33)29-19-3-4-20(34-15-19)7-10-32-9-6-18-2-5-23(30-21(18)8-11-32)35-16-24(25,26)27/h2,5,13-14,19-20H,3-4,6-12,15-16H2,1H3,(H,29,33)/t19-,20+/m0/s1
InChIKeyPCFSBZNPJGRVML-VQTJNVASSA-N
MW495.55 g/mol
LogP2.45
Rot. Bonds8

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

2-(1-methylpyrazol-4-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide (PubChem CID 138670790) has the molecular formula C24H32F3N5O3 and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide
PubChem CID138670790
Molecular FormulaC24H32F3N5O3
Molecular Weight495.55 g/mol
Exact Mass495.25
IUPAC Name2-(1-methylpyrazol-4-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide
SMILESCn1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)OC2)cn1
InChIInChI=1S/C24H32F3N5O3/c1-31-14-17(13-28-31)12-22(33)29-19-3-4-20(34-15-19)7-10-32-9-6-18-2-5-23(30-21(18)8-11-32)35-16-24(25,26)27/h2,5,13-14,19-20H,3-4,6-12,15-16H2,1H3,(H,29,33)/t19-,20+/m0/s1
InChIKeyPCFSBZNPJGRVML-VQTJNVASSA-N
XLogP2.45
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide (CID 138670790) is 2-(1-methylpyrazol-4-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide is Cn1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)OC2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide?
The InChIKey is PCFSBZNPJGRVML-VQTJNVASSA-N. The full InChI is InChI=1S/C24H32F3N5O3/c1-31-14-17(13-28-31)12-22(33)29-19-3-4-20(34-15-19)7-10-32-9-6-18-2-5-23(30-21(18)8-11-32)35-16-24(25,26)27/h2,5,13-14,19-20H,3-4,6-12,15-16H2,1H3,(H,29,33)/t19-,20+/m0/s1.
What are the key properties of 2-(1-methylpyrazol-4-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide?
2-(1-methylpyrazol-4-yl)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide has a molecular weight of 495.55 g/mol, XLogP of 2.45, 8 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)-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]acetamide is sourced from PubChem (CID 138670790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).