[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamic acid

C16H16F2N4O4 — CID 70922592

IUPAC[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamic acid
SMILESCOc1ccc(N)c(N(C(=O)C(C)NC(=O)O)c2cc(F)cc(F)c2)n1
InChIInChI=1S/C16H16F2N4O4/c1-8(20-16(24)25)15(23)22(11-6-9(17)5-10(18)7-11)14-12(19)3-4-13(21-14)26-2/h3-8,20H,19H2,1-2H3,(H,24,25)
InChIKeyUYALBNBPIJTBMQ-UHFFFAOYSA-N
MW366.32 g/mol
LogP2.27
Rot. Bonds5

About [1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamic acid

[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamic acid (PubChem CID 70922592) has the molecular formula C16H16F2N4O4 and a molecular weight of 366.32 g/mol. Its IUPAC name is [1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamic acid
PubChem CID70922592
Molecular FormulaC16H16F2N4O4
Molecular Weight366.32 g/mol
Exact Mass366.11
IUPAC Name[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamic acid
SMILESCOc1ccc(N)c(N(C(=O)C(C)NC(=O)O)c2cc(F)cc(F)c2)n1
InChIInChI=1S/C16H16F2N4O4/c1-8(20-16(24)25)15(23)22(11-6-9(17)5-10(18)7-11)14-12(19)3-4-13(21-14)26-2/h3-8,20H,19H2,1-2H3,(H,24,25)
InChIKeyUYALBNBPIJTBMQ-UHFFFAOYSA-N
XLogP2.27
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamic acid (CID 70922592) is [1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamic acid is COc1ccc(N)c(N(C(=O)C(C)NC(=O)O)c2cc(F)cc(F)c2)n1.
What is the InChIKey of [1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is UYALBNBPIJTBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O4/c1-8(20-16(24)25)15(23)22(11-6-9(17)5-10(18)7-11)14-12(19)3-4-13(21-14)26-2/h3-8,20H,19H2,1-2H3,(H,24,25).
What are the key properties of [1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamic acid?
[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 366.32 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 70922592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).