2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid

C29H27F2N7O5 — CID 170337449

IUPAC2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid
SMILESCC(C)(NC(=O)O)c1cc(OC2[C@H]3CN(C(=O)c4cn(-c5ncccn5)nc4CO)C[C@@H]23)nc(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C29H27F2N7O5/c1-29(2,35-28(41)42)16-9-22(15-4-5-20(30)21(31)8-15)34-24(10-16)43-25-17-11-37(12-18(17)25)26(40)19-13-38(36-23(19)14-39)27-32-6-3-7-33-27/h3-10,13,17-18,25,35,39H,11-12,14H2,1-2H3,(H,41,42)/t17-,18+,25?
InChIKeyPCXHIWHSMUTZKN-OXUKXLDXSA-N
MW591.58 g/mol
LogP3.15
Rot. Bonds8

About 2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid

2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid (PubChem CID 170337449) has the molecular formula C29H27F2N7O5 and a molecular weight of 591.58 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid
PubChem CID170337449
Molecular FormulaC29H27F2N7O5
Molecular Weight591.58 g/mol
Exact Mass591.20
IUPAC Name2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid
SMILESCC(C)(NC(=O)O)c1cc(OC2[C@H]3CN(C(=O)c4cn(-c5ncccn5)nc4CO)C[C@@H]23)nc(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C29H27F2N7O5/c1-29(2,35-28(41)42)16-9-22(15-4-5-20(30)21(31)8-15)34-24(10-16)43-25-17-11-37(12-18(17)25)26(40)19-13-38(36-23(19)14-39)27-32-6-3-7-33-27/h3-10,13,17-18,25,35,39H,11-12,14H2,1-2H3,(H,41,42)/t17-,18+,25?
InChIKeyPCXHIWHSMUTZKN-OXUKXLDXSA-N
XLogP3.15
TPSA155.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.58
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid?
The IUPAC name of 2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid (CID 170337449) is 2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid is CC(C)(NC(=O)O)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 2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid?
The InChIKey is PCXHIWHSMUTZKN-OXUKXLDXSA-N. The full InChI is InChI=1S/C29H27F2N7O5/c1-29(2,35-28(41)42)16-9-22(15-4-5-20(30)21(31)8-15)34-24(10-16)43-25-17-11-37(12-18(17)25)26(40)19-13-38(36-23(19)14-39)27-32-6-3-7-33-27/h3-10,13,17-18,25,35,39H,11-12,14H2,1-2H3,(H,41,42)/t17-,18+,25?.
What are the key properties of 2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid?
2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid has a molecular weight of 591.58 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid is sourced from PubChem (CID 170337449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).