1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one

C21H23F2N5O2 — CID 86304302

IUPAC1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(C4CC4)n3)[C@@H]2C1
InChIInChI=1S/C21H23F2N5O2/c1-2-17(29)28-8-12-13(9-28)18(12)15-6-14(26-20(27-15)10-3-4-10)11-5-16(30-21(22)23)19(24)25-7-11/h5-7,10,12-13,18,21H,2-4,8-9H2,1H3,(H2,24,25)/t12-,13+,18?
InChIKeyDSCIMUXRIKFNDZ-NCNPBXTDSA-N
MW415.44 g/mol
LogP3.18
Rot. Bonds6

About 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one

1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one (PubChem CID 86304302) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
PubChem CID86304302
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(C4CC4)n3)[C@@H]2C1
InChIInChI=1S/C21H23F2N5O2/c1-2-17(29)28-8-12-13(9-28)18(12)15-6-14(26-20(27-15)10-3-4-10)11-5-16(30-21(22)23)19(24)25-7-11/h5-7,10,12-13,18,21H,2-4,8-9H2,1H3,(H2,24,25)/t12-,13+,18?
InChIKeyDSCIMUXRIKFNDZ-NCNPBXTDSA-N
XLogP3.18
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?
The IUPAC name of 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one (CID 86304302) is 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?
The canonical SMILES for 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one is CCC(=O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(C4CC4)n3)[C@@H]2C1.
What is the InChIKey of 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?
The InChIKey is DSCIMUXRIKFNDZ-NCNPBXTDSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-2-17(29)28-8-12-13(9-28)18(12)15-6-14(26-20(27-15)10-3-4-10)11-5-16(30-21(22)23)19(24)25-7-11/h5-7,10,12-13,18,21H,2-4,8-9H2,1H3,(H2,24,25)/t12-,13+,18?.
What are the key properties of 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?
1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one has a molecular weight of 415.44 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one is sourced from PubChem (CID 86304302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).