1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one

C23H31FN4O3 — CID 139425541

IUPAC1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one
SMILESCC(C)Nc1cccn([C@H]2CC[C@@H]2Oc2ccc(NC(C)C)c(=O)n2[C@H]2C[C@@H]2F)c1=O
InChIInChI=1S/C23H31FN4O3/c1-13(2)25-16-6-5-11-27(22(16)29)18-8-9-20(18)31-21-10-7-17(26-14(3)4)23(30)28(21)19-12-15(19)24/h5-7,10-11,13-15,18-20,25-26H,8-9,12H2,1-4H3/t15-,18-,19-,20-/m0/s1
InChIKeyYAXDKDJGIAQLHK-KNTRFNDTSA-N
MW430.52 g/mol
LogP3.72
Rot. Bonds8

About 1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one

1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one (PubChem CID 139425541) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one.

Molecular Properties

Compound Name1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one
PubChem CID139425541
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC Name1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one
SMILESCC(C)Nc1cccn([C@H]2CC[C@@H]2Oc2ccc(NC(C)C)c(=O)n2[C@H]2C[C@@H]2F)c1=O
InChIInChI=1S/C23H31FN4O3/c1-13(2)25-16-6-5-11-27(22(16)29)18-8-9-20(18)31-21-10-7-17(26-14(3)4)23(30)28(21)19-12-15(19)24/h5-7,10-11,13-15,18-20,25-26H,8-9,12H2,1-4H3/t15-,18-,19-,20-/m0/s1
InChIKeyYAXDKDJGIAQLHK-KNTRFNDTSA-N
XLogP3.72
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one?
The IUPAC name of 1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one (CID 139425541) is 1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one.
What is the SMILES notation for 1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one?
The canonical SMILES for 1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one is CC(C)Nc1cccn([C@H]2CC[C@@H]2Oc2ccc(NC(C)C)c(=O)n2[C@H]2C[C@@H]2F)c1=O.
What is the InChIKey of 1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one?
The InChIKey is YAXDKDJGIAQLHK-KNTRFNDTSA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-13(2)25-16-6-5-11-27(22(16)29)18-8-9-20(18)31-21-10-7-17(26-14(3)4)23(30)28(21)19-12-15(19)24/h5-7,10-11,13-15,18-20,25-26H,8-9,12H2,1-4H3/t15-,18-,19-,20-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one?
1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one has a molecular weight of 430.52 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-fluorocyclopropyl]-6-[(1S,2S)-2-[2-oxo-3-(propan-2-ylamino)-1-pyridinyl]cyclobutyl]oxy-3-(propan-2-ylamino)pyridin-2-one is sourced from PubChem (CID 139425541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).