N-[2-amino-2-[5-(2-pyridin-4-ylacetyl)-2-adamantyl]ethyl]-2-(2,4-difluorophenyl)-2-methylpropanamide

C29H35F2N3O2 — CID 157239972

IUPACN-[2-amino-2-[5-(2-pyridin-4-ylacetyl)-2-adamantyl]ethyl]-2-(2,4-difluorophenyl)-2-methylpropanamide
SMILESCC(C)(C(=O)NCC(N)C1C2CC3CC1CC(C(=O)Cc1ccncc1)(C3)C2)c1ccc(F)cc1F
InChIInChI=1S/C29H35F2N3O2/c1-28(2,22-4-3-21(30)12-23(22)31)27(36)34-16-24(32)26-19-9-18-10-20(26)15-29(13-18,14-19)25(35)11-17-5-7-33-8-6-17/h3-8,12,18-20,24,26H,9-11,13-16,32H2,1-2H3,(H,34,36)
InChIKeyAVCCAKCFWSCNRH-UHFFFAOYSA-N
MW495.61 g/mol
LogP4.34
Rot. Bonds8

About N-[2-amino-2-[5-(2-pyridin-4-ylacetyl)-2-adamantyl]ethyl]-2-(2,4-difluorophenyl)-2-methylpropanamide

N-[2-amino-2-[5-(2-pyridin-4-ylacetyl)-2-adamantyl]ethyl]-2-(2,4-difluorophenyl)-2-methylpropanamide (PubChem CID 157239972) has the molecular formula C29H35F2N3O2 and a molecular weight of 495.61 g/mol. Its IUPAC name is N-[2-amino-2-[5-(2-pyridin-4-ylacetyl)-2-adamantyl]ethyl]-2-(2,4-difluorophenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-amino-2-[5-(2-pyridin-4-ylacetyl)-2-adamantyl]ethyl]-2-(2,4-difluorophenyl)-2-methylpropanamide
PubChem CID157239972
Molecular FormulaC29H35F2N3O2
Molecular Weight495.61 g/mol
Exact Mass495.27
IUPAC NameN-[2-amino-2-[5-(2-pyridin-4-ylacetyl)-2-adamantyl]ethyl]-2-(2,4-difluorophenyl)-2-methylpropanamide
SMILESCC(C)(C(=O)NCC(N)C1C2CC3CC1CC(C(=O)Cc1ccncc1)(C3)C2)c1ccc(F)cc1F
InChIInChI=1S/C29H35F2N3O2/c1-28(2,22-4-3-21(30)12-23(22)31)27(36)34-16-24(32)26-19-9-18-10-20(26)15-29(13-18,14-19)25(35)11-17-5-7-33-8-6-17/h3-8,12,18-20,24,26H,9-11,13-16,32H2,1-2H3,(H,34,36)
InChIKeyAVCCAKCFWSCNRH-UHFFFAOYSA-N
XLogP4.34
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-[5-(2-pyridin-4-ylacetyl)-2-adamantyl]ethyl]-2-(2,4-difluorophenyl)-2-methylpropanamide?
The IUPAC name of N-[2-amino-2-[5-(2-pyridin-4-ylacetyl)-2-adamantyl]ethyl]-2-(2,4-difluorophenyl)-2-methylpropanamide (CID 157239972) is N-[2-amino-2-[5-(2-pyridin-4-ylacetyl)-2-adamantyl]ethyl]-2-(2,4-difluorophenyl)-2-methylpropanamide.
What is the SMILES notation for N-[2-amino-2-[5-(2-pyridin-4-ylacetyl)-2-adamantyl]ethyl]-2-(2,4-difluorophenyl)-2-methylpropanamide?
The canonical SMILES for N-[2-amino-2-[5-(2-pyridin-4-ylacetyl)-2-adamantyl]ethyl]-2-(2,4-difluorophenyl)-2-methylpropanamide is CC(C)(C(=O)NCC(N)C1C2CC3CC1CC(C(=O)Cc1ccncc1)(C3)C2)c1ccc(F)cc1F.
What is the InChIKey of N-[2-amino-2-[5-(2-pyridin-4-ylacetyl)-2-adamantyl]ethyl]-2-(2,4-difluorophenyl)-2-methylpropanamide?
The InChIKey is AVCCAKCFWSCNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N3O2/c1-28(2,22-4-3-21(30)12-23(22)31)27(36)34-16-24(32)26-19-9-18-10-20(26)15-29(13-18,14-19)25(35)11-17-5-7-33-8-6-17/h3-8,12,18-20,24,26H,9-11,13-16,32H2,1-2H3,(H,34,36).
What are the key properties of N-[2-amino-2-[5-(2-pyridin-4-ylacetyl)-2-adamantyl]ethyl]-2-(2,4-difluorophenyl)-2-methylpropanamide?
N-[2-amino-2-[5-(2-pyridin-4-ylacetyl)-2-adamantyl]ethyl]-2-(2,4-difluorophenyl)-2-methylpropanamide has a molecular weight of 495.61 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-[5-(2-pyridin-4-ylacetyl)-2-adamantyl]ethyl]-2-(2,4-difluorophenyl)-2-methylpropanamide is sourced from PubChem (CID 157239972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).