[5-(2-amino-2,4-dimethylpentoxy)-4-(difluoromethyl)-2-pyridin-4-yl-1H-pyridin-2-yl]carbamic acid

C19H26F2N4O3 — CID 118421088

IUPAC[5-(2-amino-2,4-dimethylpentoxy)-4-(difluoromethyl)-2-pyridin-4-yl-1H-pyridin-2-yl]carbamic acid
SMILESCC(C)CC(C)(N)COC1=CNC(NC(=O)O)(c2ccncc2)C=C1C(F)F
InChIInChI=1S/C19H26F2N4O3/c1-12(2)8-18(3,22)11-28-15-10-24-19(25-17(26)27,9-14(15)16(20)21)13-4-6-23-7-5-13/h4-7,9-10,12,16,24-25H,8,11,22H2,1-3H3,(H,26,27)
InChIKeyAVKCIFDWJFEXJI-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.92
Rot. Bonds8

About [5-(2-amino-2,4-dimethylpentoxy)-4-(difluoromethyl)-2-pyridin-4-yl-1H-pyridin-2-yl]carbamic acid

[5-(2-amino-2,4-dimethylpentoxy)-4-(difluoromethyl)-2-pyridin-4-yl-1H-pyridin-2-yl]carbamic acid (PubChem CID 118421088) has the molecular formula C19H26F2N4O3 and a molecular weight of 396.44 g/mol. Its IUPAC name is [5-(2-amino-2,4-dimethylpentoxy)-4-(difluoromethyl)-2-pyridin-4-yl-1H-pyridin-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-(2-amino-2,4-dimethylpentoxy)-4-(difluoromethyl)-2-pyridin-4-yl-1H-pyridin-2-yl]carbamic acid
PubChem CID118421088
Molecular FormulaC19H26F2N4O3
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Name[5-(2-amino-2,4-dimethylpentoxy)-4-(difluoromethyl)-2-pyridin-4-yl-1H-pyridin-2-yl]carbamic acid
SMILESCC(C)CC(C)(N)COC1=CNC(NC(=O)O)(c2ccncc2)C=C1C(F)F
InChIInChI=1S/C19H26F2N4O3/c1-12(2)8-18(3,22)11-28-15-10-24-19(25-17(26)27,9-14(15)16(20)21)13-4-6-23-7-5-13/h4-7,9-10,12,16,24-25H,8,11,22H2,1-3H3,(H,26,27)
InChIKeyAVKCIFDWJFEXJI-UHFFFAOYSA-N
XLogP2.92
TPSA109.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-2,4-dimethylpentoxy)-4-(difluoromethyl)-2-pyridin-4-yl-1H-pyridin-2-yl]carbamic acid?
The IUPAC name of [5-(2-amino-2,4-dimethylpentoxy)-4-(difluoromethyl)-2-pyridin-4-yl-1H-pyridin-2-yl]carbamic acid (CID 118421088) is [5-(2-amino-2,4-dimethylpentoxy)-4-(difluoromethyl)-2-pyridin-4-yl-1H-pyridin-2-yl]carbamic acid.
What is the SMILES notation for [5-(2-amino-2,4-dimethylpentoxy)-4-(difluoromethyl)-2-pyridin-4-yl-1H-pyridin-2-yl]carbamic acid?
The canonical SMILES for [5-(2-amino-2,4-dimethylpentoxy)-4-(difluoromethyl)-2-pyridin-4-yl-1H-pyridin-2-yl]carbamic acid is CC(C)CC(C)(N)COC1=CNC(NC(=O)O)(c2ccncc2)C=C1C(F)F.
What is the InChIKey of [5-(2-amino-2,4-dimethylpentoxy)-4-(difluoromethyl)-2-pyridin-4-yl-1H-pyridin-2-yl]carbamic acid?
The InChIKey is AVKCIFDWJFEXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4O3/c1-12(2)8-18(3,22)11-28-15-10-24-19(25-17(26)27,9-14(15)16(20)21)13-4-6-23-7-5-13/h4-7,9-10,12,16,24-25H,8,11,22H2,1-3H3,(H,26,27).
What are the key properties of [5-(2-amino-2,4-dimethylpentoxy)-4-(difluoromethyl)-2-pyridin-4-yl-1H-pyridin-2-yl]carbamic acid?
[5-(2-amino-2,4-dimethylpentoxy)-4-(difluoromethyl)-2-pyridin-4-yl-1H-pyridin-2-yl]carbamic acid has a molecular weight of 396.44 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-2,4-dimethylpentoxy)-4-(difluoromethyl)-2-pyridin-4-yl-1H-pyridin-2-yl]carbamic acid is sourced from PubChem (CID 118421088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).