[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone

C28H27F2N7O3 — CID 170337260

IUPAC[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone
SMILESCC(C)(N)c1cc(OC2[C@H]3CN(C(=O)c4cn(-c5ncccn5)nc4CO)C[C@@H]23)nc(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C28H27F2N7O3/c1-28(2,31)16-9-22(15-4-5-20(29)21(30)8-15)34-24(10-16)40-25-17-11-36(12-18(17)25)26(39)19-13-37(35-23(19)14-38)27-32-6-3-7-33-27/h3-10,13,17-18,25,38H,11-12,14,31H2,1-2H3/t17-,18+,25?
InChIKeyMRAXRKLMQNXGHQ-OXUKXLDXSA-N
MW547.57 g/mol
LogP2.84
Rot. Bonds7

About [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone

[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone (PubChem CID 170337260) has the molecular formula C28H27F2N7O3 and a molecular weight of 547.57 g/mol. Its IUPAC name is [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone
PubChem CID170337260
Molecular FormulaC28H27F2N7O3
Molecular Weight547.57 g/mol
Exact Mass547.21
IUPAC Name[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone
SMILESCC(C)(N)c1cc(OC2[C@H]3CN(C(=O)c4cn(-c5ncccn5)nc4CO)C[C@@H]23)nc(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C28H27F2N7O3/c1-28(2,31)16-9-22(15-4-5-20(29)21(30)8-15)34-24(10-16)40-25-17-11-36(12-18(17)25)26(39)19-13-37(35-23(19)14-38)27-32-6-3-7-33-27/h3-10,13,17-18,25,38H,11-12,14,31H2,1-2H3/t17-,18+,25?
InChIKeyMRAXRKLMQNXGHQ-OXUKXLDXSA-N
XLogP2.84
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone?
The IUPAC name of [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone (CID 170337260) is [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone.
What is the SMILES notation for [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone?
The canonical SMILES for [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone is CC(C)(N)c1cc(OC2[C@H]3CN(C(=O)c4cn(-c5ncccn5)nc4CO)C[C@@H]23)nc(-c2ccc(F)c(F)c2)c1.
What is the InChIKey of [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone?
The InChIKey is MRAXRKLMQNXGHQ-OXUKXLDXSA-N. The full InChI is InChI=1S/C28H27F2N7O3/c1-28(2,31)16-9-22(15-4-5-20(29)21(30)8-15)34-24(10-16)40-25-17-11-36(12-18(17)25)26(39)19-13-37(35-23(19)14-38)27-32-6-3-7-33-27/h3-10,13,17-18,25,38H,11-12,14,31H2,1-2H3/t17-,18+,25?.
What are the key properties of [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone?
[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone has a molecular weight of 547.57 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 170337260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).