(1R,5S)-3-[5-[1-(4-aminopyrazol-1-yl)ethyl]-3-fluoro-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-2-one

C16H18FN5O — CID 167527822

IUPAC(1R,5S)-3-[5-[1-(4-aminopyrazol-1-yl)ethyl]-3-fluoro-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESCc1nc(N2C[C@H]3C[C@H]3C2=O)c(F)cc1C(C)n1cc(N)cn1
InChIInChI=1S/C16H18FN5O/c1-8-12(9(2)22-7-11(18)5-19-22)4-14(17)15(20-8)21-6-10-3-13(10)16(21)23/h4-5,7,9-10,13H,3,6,18H2,1-2H3/t9?,10-,13-/m1/s1
InChIKeyIUWHEKBULSHVSQ-SVLLLCHKSA-N
MW315.35 g/mol
LogP1.90
Rot. Bonds3

About (1R,5S)-3-[5-[1-(4-aminopyrazol-1-yl)ethyl]-3-fluoro-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-2-one

(1R,5S)-3-[5-[1-(4-aminopyrazol-1-yl)ethyl]-3-fluoro-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 167527822) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is (1R,5S)-3-[5-[1-(4-aminopyrazol-1-yl)ethyl]-3-fluoro-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5S)-3-[5-[1-(4-aminopyrazol-1-yl)ethyl]-3-fluoro-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID167527822
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name(1R,5S)-3-[5-[1-(4-aminopyrazol-1-yl)ethyl]-3-fluoro-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESCc1nc(N2C[C@H]3C[C@H]3C2=O)c(F)cc1C(C)n1cc(N)cn1
InChIInChI=1S/C16H18FN5O/c1-8-12(9(2)22-7-11(18)5-19-22)4-14(17)15(20-8)21-6-10-3-13(10)16(21)23/h4-5,7,9-10,13H,3,6,18H2,1-2H3/t9?,10-,13-/m1/s1
InChIKeyIUWHEKBULSHVSQ-SVLLLCHKSA-N
XLogP1.90
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-[1-(4-aminopyrazol-1-yl)ethyl]-3-fluoro-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5S)-3-[5-[1-(4-aminopyrazol-1-yl)ethyl]-3-fluoro-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-2-one (CID 167527822) is (1R,5S)-3-[5-[1-(4-aminopyrazol-1-yl)ethyl]-3-fluoro-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5S)-3-[5-[1-(4-aminopyrazol-1-yl)ethyl]-3-fluoro-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5S)-3-[5-[1-(4-aminopyrazol-1-yl)ethyl]-3-fluoro-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-2-one is Cc1nc(N2C[C@H]3C[C@H]3C2=O)c(F)cc1C(C)n1cc(N)cn1.
What is the InChIKey of (1R,5S)-3-[5-[1-(4-aminopyrazol-1-yl)ethyl]-3-fluoro-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is IUWHEKBULSHVSQ-SVLLLCHKSA-N. The full InChI is InChI=1S/C16H18FN5O/c1-8-12(9(2)22-7-11(18)5-19-22)4-14(17)15(20-8)21-6-10-3-13(10)16(21)23/h4-5,7,9-10,13H,3,6,18H2,1-2H3/t9?,10-,13-/m1/s1.
What are the key properties of (1R,5S)-3-[5-[1-(4-aminopyrazol-1-yl)ethyl]-3-fluoro-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-2-one?
(1R,5S)-3-[5-[1-(4-aminopyrazol-1-yl)ethyl]-3-fluoro-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 315.35 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-[1-(4-aminopyrazol-1-yl)ethyl]-3-fluoro-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 167527822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).