2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide

C17H21FN4O3 — CID 154876455

IUPAC2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
SMILESCc1nc(C(=O)N2C[C@@H]3C(NC(=O)CC4CC(F)C4)[C@@H]3C2)cc(=O)[nH]1
InChIInChI=1S/C17H21FN4O3/c1-8-19-13(5-15(24)20-8)17(25)22-6-11-12(7-22)16(11)21-14(23)4-9-2-10(18)3-9/h5,9-12,16H,2-4,6-7H2,1H3,(H,21,23)(H,19,20,24)/t9?,10?,11-,12+,16?
InChIKeyKSDGQLZOJKFCEZ-MXODAOSLSA-N
MW348.38 g/mol
LogP0.40
Rot. Bonds4

About 2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide

2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide (PubChem CID 154876455) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide.

Molecular Properties

Compound Name2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
PubChem CID154876455
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
SMILESCc1nc(C(=O)N2C[C@@H]3C(NC(=O)CC4CC(F)C4)[C@@H]3C2)cc(=O)[nH]1
InChIInChI=1S/C17H21FN4O3/c1-8-19-13(5-15(24)20-8)17(25)22-6-11-12(7-22)16(11)21-14(23)4-9-2-10(18)3-9/h5,9-12,16H,2-4,6-7H2,1H3,(H,21,23)(H,19,20,24)/t9?,10?,11-,12+,16?
InChIKeyKSDGQLZOJKFCEZ-MXODAOSLSA-N
XLogP0.40
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The IUPAC name of 2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide (CID 154876455) is 2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide.
What is the SMILES notation for 2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The canonical SMILES for 2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide is Cc1nc(C(=O)N2C[C@@H]3C(NC(=O)CC4CC(F)C4)[C@@H]3C2)cc(=O)[nH]1.
What is the InChIKey of 2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
The InChIKey is KSDGQLZOJKFCEZ-MXODAOSLSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-8-19-13(5-15(24)20-8)17(25)22-6-11-12(7-22)16(11)21-14(23)4-9-2-10(18)3-9/h5,9-12,16H,2-4,6-7H2,1H3,(H,21,23)(H,19,20,24)/t9?,10?,11-,12+,16?.
What are the key properties of 2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?
2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide has a molecular weight of 348.38 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide is sourced from PubChem (CID 154876455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).