N-[2-[(tert-butylamino)-hydroxymethyl]-4-pyridinyl]-2-(4,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)acetamide

C19H25F2N3O2 — CID 170050364

IUPACN-[2-[(tert-butylamino)-hydroxymethyl]-4-pyridinyl]-2-(4,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)acetamide
SMILESCC1C(F)=C(F)C=CC1CC(=O)Nc1ccnc(C(O)NC(C)(C)C)c1
InChIInChI=1S/C19H25F2N3O2/c1-11-12(5-6-14(20)17(11)21)9-16(25)23-13-7-8-22-15(10-13)18(26)24-19(2,3)4/h5-8,10-12,18,24,26H,9H2,1-4H3,(H,22,23,25)
InChIKeyMJYRDOVTYFLPRV-UHFFFAOYSA-N
MW365.42 g/mol
LogP3.76
Rot. Bonds5

About N-[2-[(tert-butylamino)-hydroxymethyl]-4-pyridinyl]-2-(4,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)acetamide

N-[2-[(tert-butylamino)-hydroxymethyl]-4-pyridinyl]-2-(4,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)acetamide (PubChem CID 170050364) has the molecular formula C19H25F2N3O2 and a molecular weight of 365.42 g/mol. Its IUPAC name is N-[2-[(tert-butylamino)-hydroxymethyl]-4-pyridinyl]-2-(4,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(tert-butylamino)-hydroxymethyl]-4-pyridinyl]-2-(4,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)acetamide
PubChem CID170050364
Molecular FormulaC19H25F2N3O2
Molecular Weight365.42 g/mol
Exact Mass365.19
IUPAC NameN-[2-[(tert-butylamino)-hydroxymethyl]-4-pyridinyl]-2-(4,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)acetamide
SMILESCC1C(F)=C(F)C=CC1CC(=O)Nc1ccnc(C(O)NC(C)(C)C)c1
InChIInChI=1S/C19H25F2N3O2/c1-11-12(5-6-14(20)17(11)21)9-16(25)23-13-7-8-22-15(10-13)18(26)24-19(2,3)4/h5-8,10-12,18,24,26H,9H2,1-4H3,(H,22,23,25)
InChIKeyMJYRDOVTYFLPRV-UHFFFAOYSA-N
XLogP3.76
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(tert-butylamino)-hydroxymethyl]-4-pyridinyl]-2-(4,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)acetamide?
The IUPAC name of N-[2-[(tert-butylamino)-hydroxymethyl]-4-pyridinyl]-2-(4,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)acetamide (CID 170050364) is N-[2-[(tert-butylamino)-hydroxymethyl]-4-pyridinyl]-2-(4,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)acetamide.
What is the SMILES notation for N-[2-[(tert-butylamino)-hydroxymethyl]-4-pyridinyl]-2-(4,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)acetamide?
The canonical SMILES for N-[2-[(tert-butylamino)-hydroxymethyl]-4-pyridinyl]-2-(4,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)acetamide is CC1C(F)=C(F)C=CC1CC(=O)Nc1ccnc(C(O)NC(C)(C)C)c1.
What is the InChIKey of N-[2-[(tert-butylamino)-hydroxymethyl]-4-pyridinyl]-2-(4,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)acetamide?
The InChIKey is MJYRDOVTYFLPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O2/c1-11-12(5-6-14(20)17(11)21)9-16(25)23-13-7-8-22-15(10-13)18(26)24-19(2,3)4/h5-8,10-12,18,24,26H,9H2,1-4H3,(H,22,23,25).
What are the key properties of N-[2-[(tert-butylamino)-hydroxymethyl]-4-pyridinyl]-2-(4,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)acetamide?
N-[2-[(tert-butylamino)-hydroxymethyl]-4-pyridinyl]-2-(4,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)acetamide has a molecular weight of 365.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(tert-butylamino)-hydroxymethyl]-4-pyridinyl]-2-(4,5-difluoro-6-methylcyclohexa-2,4-dien-1-yl)acetamide is sourced from PubChem (CID 170050364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).