1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one

C33H35F2N5O2S — CID 154214303

IUPAC1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)c1nnc(-c2ccc(Oc3cc(-c4ccc(CN5CCC(F)(F)CC5)cn4)ccc3CN3CCCC3=O)cc2)s1
InChIInChI=1S/C33H35F2N5O2S/c1-22(2)31-37-38-32(43-31)24-8-10-27(11-9-24)42-29-18-25(6-7-26(29)21-40-15-3-4-30(40)41)28-12-5-23(19-36-28)20-39-16-13-33(34,35)14-17-39/h5-12,18-19,22H,3-4,13-17,20-21H2,1-2H3
InChIKeySHLSQEMPSMFCTB-UHFFFAOYSA-N
MW603.74 g/mol
LogP7.54
Rot. Bonds9

About 1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one

1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one (PubChem CID 154214303) has the molecular formula C33H35F2N5O2S and a molecular weight of 603.74 g/mol. Its IUPAC name is 1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
PubChem CID154214303
Molecular FormulaC33H35F2N5O2S
Molecular Weight603.74 g/mol
Exact Mass603.25
IUPAC Name1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)c1nnc(-c2ccc(Oc3cc(-c4ccc(CN5CCC(F)(F)CC5)cn4)ccc3CN3CCCC3=O)cc2)s1
InChIInChI=1S/C33H35F2N5O2S/c1-22(2)31-37-38-32(43-31)24-8-10-27(11-9-24)42-29-18-25(6-7-26(29)21-40-15-3-4-30(40)41)28-12-5-23(19-36-28)20-39-16-13-33(34,35)14-17-39/h5-12,18-19,22H,3-4,13-17,20-21H2,1-2H3
InChIKeySHLSQEMPSMFCTB-UHFFFAOYSA-N
XLogP7.54
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one (CID 154214303) is 1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one is CC(C)c1nnc(-c2ccc(Oc3cc(-c4ccc(CN5CCC(F)(F)CC5)cn4)ccc3CN3CCCC3=O)cc2)s1.
What is the InChIKey of 1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is SHLSQEMPSMFCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N5O2S/c1-22(2)31-37-38-32(43-31)24-8-10-27(11-9-24)42-29-18-25(6-7-26(29)21-40-15-3-4-30(40)41)28-12-5-23(19-36-28)20-39-16-13-33(34,35)14-17-39/h5-12,18-19,22H,3-4,13-17,20-21H2,1-2H3.
What are the key properties of 1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?
1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 603.74 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 154214303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).