(R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol

C28H31F2N5O — CID 166525594

IUPAC(R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc([C@](O)(c2cncc(-n3ccc(-c4cnn(C(F)F)c4)c3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C28H31F2N5O/c1-19(2)20-5-7-23(8-6-20)28(36,27(3)17-33(4)18-27)24-11-25(14-31-13-24)34-10-9-21(15-34)22-12-32-35(16-22)26(29)30/h5-16,19,26,36H,17-18H2,1-4H3/t28-/m0/s1
InChIKeyKFRYPFRNUTWNHX-NDEPHWFRSA-N
MW491.59 g/mol
LogP5.44
Rot. Bonds7

About (R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol

(R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol (PubChem CID 166525594) has the molecular formula C28H31F2N5O and a molecular weight of 491.59 g/mol. Its IUPAC name is (R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol.

Molecular Properties

Compound Name(R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol
PubChem CID166525594
Molecular FormulaC28H31F2N5O
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name(R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc([C@](O)(c2cncc(-n3ccc(-c4cnn(C(F)F)c4)c3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C28H31F2N5O/c1-19(2)20-5-7-23(8-6-20)28(36,27(3)17-33(4)18-27)24-11-25(14-31-13-24)34-10-9-21(15-34)22-12-32-35(16-22)26(29)30/h5-16,19,26,36H,17-18H2,1-4H3/t28-/m0/s1
InChIKeyKFRYPFRNUTWNHX-NDEPHWFRSA-N
XLogP5.44
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol?
The IUPAC name of (R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol (CID 166525594) is (R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol.
What is the SMILES notation for (R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol?
The canonical SMILES for (R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol is CC(C)c1ccc([C@](O)(c2cncc(-n3ccc(-c4cnn(C(F)F)c4)c3)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of (R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol?
The InChIKey is KFRYPFRNUTWNHX-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31F2N5O/c1-19(2)20-5-7-23(8-6-20)28(36,27(3)17-33(4)18-27)24-11-25(14-31-13-24)34-10-9-21(15-34)22-12-32-35(16-22)26(29)30/h5-16,19,26,36H,17-18H2,1-4H3/t28-/m0/s1.
What are the key properties of (R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol?
(R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol has a molecular weight of 491.59 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[5-[3-[1-(difluoromethyl)pyrazol-4-yl]pyrrol-1-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol is sourced from PubChem (CID 166525594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).