cyclopropyl N-[2-amino-3,5-difluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate

C17H14F6N4O2 — CID 146202090

IUPACcyclopropyl N-[2-amino-3,5-difluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate
SMILESNc1c(NC(=O)OC2CC2)cc(F)c(NCc2ncc(C(F)(F)F)cc2F)c1F
InChIInChI=1S/C17H14F6N4O2/c18-9-3-7(17(21,22)23)5-25-12(9)6-26-15-10(19)4-11(14(24)13(15)20)27-16(28)29-8-1-2-8/h3-5,8,26H,1-2,6,24H2,(H,27,28)
InChIKeyRXFHWYZARXCHKU-UHFFFAOYSA-N
MW420.31 g/mol
LogP4.42
Rot. Bonds5

About cyclopropyl N-[2-amino-3,5-difluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate

cyclopropyl N-[2-amino-3,5-difluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate (PubChem CID 146202090) has the molecular formula C17H14F6N4O2 and a molecular weight of 420.31 g/mol. Its IUPAC name is cyclopropyl N-[2-amino-3,5-difluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate.

Molecular Properties

Compound Namecyclopropyl N-[2-amino-3,5-difluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate
PubChem CID146202090
Molecular FormulaC17H14F6N4O2
Molecular Weight420.31 g/mol
Exact Mass420.10
IUPAC Namecyclopropyl N-[2-amino-3,5-difluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate
SMILESNc1c(NC(=O)OC2CC2)cc(F)c(NCc2ncc(C(F)(F)F)cc2F)c1F
InChIInChI=1S/C17H14F6N4O2/c18-9-3-7(17(21,22)23)5-25-12(9)6-26-15-10(19)4-11(14(24)13(15)20)27-16(28)29-8-1-2-8/h3-5,8,26H,1-2,6,24H2,(H,27,28)
InChIKeyRXFHWYZARXCHKU-UHFFFAOYSA-N
XLogP4.42
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl N-[2-amino-3,5-difluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate?
The IUPAC name of cyclopropyl N-[2-amino-3,5-difluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate (CID 146202090) is cyclopropyl N-[2-amino-3,5-difluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate.
What is the SMILES notation for cyclopropyl N-[2-amino-3,5-difluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate?
The canonical SMILES for cyclopropyl N-[2-amino-3,5-difluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate is Nc1c(NC(=O)OC2CC2)cc(F)c(NCc2ncc(C(F)(F)F)cc2F)c1F.
What is the InChIKey of cyclopropyl N-[2-amino-3,5-difluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate?
The InChIKey is RXFHWYZARXCHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N4O2/c18-9-3-7(17(21,22)23)5-25-12(9)6-26-15-10(19)4-11(14(24)13(15)20)27-16(28)29-8-1-2-8/h3-5,8,26H,1-2,6,24H2,(H,27,28).
What are the key properties of cyclopropyl N-[2-amino-3,5-difluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate?
cyclopropyl N-[2-amino-3,5-difluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate has a molecular weight of 420.31 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl N-[2-amino-3,5-difluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate is sourced from PubChem (CID 146202090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).