6-[(1R)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

C25H22F2N6O2S — CID 121407715

IUPAC6-[(1R)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
SMILESO=C(Nc1nnc(-c2ccncc2)s1)c1ccc(O[C@@H](CN2CCC(F)(F)C2)c2ccccc2)nc1
InChIInChI=1S/C25H22F2N6O2S/c26-25(27)10-13-33(16-25)15-20(17-4-2-1-3-5-17)35-21-7-6-19(14-29-21)22(34)30-24-32-31-23(36-24)18-8-11-28-12-9-18/h1-9,11-12,14,20H,10,13,15-16H2,(H,30,32,34)/t20-/m0/s1
InChIKeyIDQSGKGQYBBGLO-FQEVSTJZSA-N
MW508.55 g/mol
LogP4.71
Rot. Bonds8

About 6-[(1R)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide

6-[(1R)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (PubChem CID 121407715) has the molecular formula C25H22F2N6O2S and a molecular weight of 508.55 g/mol. Its IUPAC name is 6-[(1R)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(1R)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
PubChem CID121407715
Molecular FormulaC25H22F2N6O2S
Molecular Weight508.55 g/mol
Exact Mass508.15
IUPAC Name6-[(1R)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
SMILESO=C(Nc1nnc(-c2ccncc2)s1)c1ccc(O[C@@H](CN2CCC(F)(F)C2)c2ccccc2)nc1
InChIInChI=1S/C25H22F2N6O2S/c26-25(27)10-13-33(16-25)15-20(17-4-2-1-3-5-17)35-21-7-6-19(14-29-21)22(34)30-24-32-31-23(36-24)18-8-11-28-12-9-18/h1-9,11-12,14,20H,10,13,15-16H2,(H,30,32,34)/t20-/m0/s1
InChIKeyIDQSGKGQYBBGLO-FQEVSTJZSA-N
XLogP4.71
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[(1R)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide (CID 121407715) is 6-[(1R)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(1R)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[(1R)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is O=C(Nc1nnc(-c2ccncc2)s1)c1ccc(O[C@@H](CN2CCC(F)(F)C2)c2ccccc2)nc1.
What is the InChIKey of 6-[(1R)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
The InChIKey is IDQSGKGQYBBGLO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22F2N6O2S/c26-25(27)10-13-33(16-25)15-20(17-4-2-1-3-5-17)35-21-7-6-19(14-29-21)22(34)30-24-32-31-23(36-24)18-8-11-28-12-9-18/h1-9,11-12,14,20H,10,13,15-16H2,(H,30,32,34)/t20-/m0/s1.
What are the key properties of 6-[(1R)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide?
6-[(1R)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-2-(3,3-difluoropyrrolidin-1-yl)-1-phenylethoxy]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121407715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).