tert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate

C15H16ClF2N3O2 — CID 175590738

IUPACtert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnccc1C1(Cl)NC=C(F)C=C1F
InChIInChI=1S/C15H16ClF2N3O2/c1-14(2,3)23-13(22)21-11-8-19-5-4-10(11)15(16)12(18)6-9(17)7-20-15/h4-8,20H,1-3H3,(H,21,22)
InChIKeyICNGYNILQLVNAA-UHFFFAOYSA-N
MW343.76 g/mol
LogP4.09
Rot. Bonds2

About tert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate

tert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate (PubChem CID 175590738) has the molecular formula C15H16ClF2N3O2 and a molecular weight of 343.76 g/mol. Its IUPAC name is tert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate
PubChem CID175590738
Molecular FormulaC15H16ClF2N3O2
Molecular Weight343.76 g/mol
Exact Mass343.09
IUPAC Nametert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnccc1C1(Cl)NC=C(F)C=C1F
InChIInChI=1S/C15H16ClF2N3O2/c1-14(2,3)23-13(22)21-11-8-19-5-4-10(11)15(16)12(18)6-9(17)7-20-15/h4-8,20H,1-3H3,(H,21,22)
InChIKeyICNGYNILQLVNAA-UHFFFAOYSA-N
XLogP4.09
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.76
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(1-chlorocyclopropyl)-4-pyridinyl]carbamate
CID 171497546
tert-butyl N-(3-tert-butyl-4-pyridinyl)carbamate
CID 19871466
tert-butyl N-[3-(2-fluoroethyl)-4-pyridinyl]carbamate
CID 86706800
tert-butyl N-[4-(6-chloropyridazin-3-yl)-3-pyridinyl]carbamate
CID 177188563
tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate
CID 58835250
tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate
CID 170730754
tert-butyl N-(5-amino-4-methyl-3-pyridinyl)carbamate
CID 133060985
tert-butyl N-[4-[(3S,5R)-3,5-dimethyl-4-(methylamino)piperidin-1-yl]-3-pyridinyl]carbamate;methane
CID 158140045
3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]pentanoic acid
CID 175230653
tert-butyl N-[3-[(4-methoxybenzoyl)amino]-4-pyridinyl]carbamate
CID 12069537
tert-butyl N-[4-[(4-amino-3-pyridinyl)amino]phenyl]carbamate
CID 178174217
methyl N-(4-methyl-3-pyridinyl)carbamate
CID 11672725

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate (CID 175590738) is tert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cnccc1C1(Cl)NC=C(F)C=C1F.
What is the InChIKey of tert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate?
The InChIKey is ICNGYNILQLVNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2N3O2/c1-14(2,3)23-13(22)21-11-8-19-5-4-10(11)15(16)12(18)6-9(17)7-20-15/h4-8,20H,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate?
tert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate has a molecular weight of 343.76 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-chloro-3,5-difluoro-1H-pyridin-2-yl)-3-pyridinyl]carbamate is sourced from PubChem (CID 175590738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).