N-[(1R,5S)-8-[2-(chloroamino)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide

C21H21ClF2N4O3 — CID 58591184

IUPACN-[(1R,5S)-8-[2-(chloroamino)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide
SMILESO=C(NC1C[C@H]2CC[C@@H](C1)N2C(=O)CNCl)c1cc(F)cnc1Oc1ccc(F)cc1
InChIInChI=1S/C21H21ClF2N4O3/c22-26-11-19(29)28-15-3-4-16(28)9-14(8-15)27-20(30)18-7-13(24)10-25-21(18)31-17-5-1-12(23)2-6-17/h1-2,5-7,10,14-16,26H,3-4,8-9,11H2,(H,27,30)/t14?,15-,16+
InChIKeyLWKQTDLJMXHWIY-MQVJKMGUSA-N
MW450.87 g/mol
LogP3.15
Rot. Bonds6

About N-[(1R,5S)-8-[2-(chloroamino)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide

N-[(1R,5S)-8-[2-(chloroamino)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide (PubChem CID 58591184) has the molecular formula C21H21ClF2N4O3 and a molecular weight of 450.87 g/mol. Its IUPAC name is N-[(1R,5S)-8-[2-(chloroamino)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-[2-(chloroamino)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide
PubChem CID58591184
Molecular FormulaC21H21ClF2N4O3
Molecular Weight450.87 g/mol
Exact Mass450.13
IUPAC NameN-[(1R,5S)-8-[2-(chloroamino)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide
SMILESO=C(NC1C[C@H]2CC[C@@H](C1)N2C(=O)CNCl)c1cc(F)cnc1Oc1ccc(F)cc1
InChIInChI=1S/C21H21ClF2N4O3/c22-26-11-19(29)28-15-3-4-16(28)9-14(8-15)27-20(30)18-7-13(24)10-25-21(18)31-17-5-1-12(23)2-6-17/h1-2,5-7,10,14-16,26H,3-4,8-9,11H2,(H,27,30)/t14?,15-,16+
InChIKeyLWKQTDLJMXHWIY-MQVJKMGUSA-N
XLogP3.15
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-[2-(chloroamino)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(1R,5S)-8-[2-(chloroamino)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide (CID 58591184) is N-[(1R,5S)-8-[2-(chloroamino)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R,5S)-8-[2-(chloroamino)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(1R,5S)-8-[2-(chloroamino)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide is O=C(NC1C[C@H]2CC[C@@H](C1)N2C(=O)CNCl)c1cc(F)cnc1Oc1ccc(F)cc1.
What is the InChIKey of N-[(1R,5S)-8-[2-(chloroamino)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide?
The InChIKey is LWKQTDLJMXHWIY-MQVJKMGUSA-N. The full InChI is InChI=1S/C21H21ClF2N4O3/c22-26-11-19(29)28-15-3-4-16(28)9-14(8-15)27-20(30)18-7-13(24)10-25-21(18)31-17-5-1-12(23)2-6-17/h1-2,5-7,10,14-16,26H,3-4,8-9,11H2,(H,27,30)/t14?,15-,16+.
What are the key properties of N-[(1R,5S)-8-[2-(chloroamino)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide?
N-[(1R,5S)-8-[2-(chloroamino)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide has a molecular weight of 450.87 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-[2-(chloroamino)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-(4-fluorophenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 58591184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).