[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone

C35H43ClF2N4O2 — CID 52940633

IUPAC[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone
SMILESCc1nc(C(C)(C)C2CC3(CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)c3cc(Cl)c(C)cc32)no1
InChIInChI=1S/C35H43ClF2N4O2/c1-20-14-24-27(16-29(20)36)35(17-28(24)34(6,7)32-39-21(2)44-40-32)10-12-41(13-11-35)31(43)26-19-42(33(3,4)5)18-25(26)23-9-8-22(37)15-30(23)38/h8-9,14-16,25-26,28H,10-13,17-19H2,1-7H3/t25-,26+,28?/m0/s1
InChIKeyOJRQPZOLXCDUKG-VEPNZUSMSA-N
MW625.20 g/mol
LogP7.46
Rot. Bonds4

About [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone (PubChem CID 52940633) has the molecular formula C35H43ClF2N4O2 and a molecular weight of 625.20 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone
PubChem CID52940633
Molecular FormulaC35H43ClF2N4O2
Molecular Weight625.20 g/mol
Exact Mass624.30
IUPAC Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone
SMILESCc1nc(C(C)(C)C2CC3(CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)c3cc(Cl)c(C)cc32)no1
InChIInChI=1S/C35H43ClF2N4O2/c1-20-14-24-27(16-29(20)36)35(17-28(24)34(6,7)32-39-21(2)44-40-32)10-12-41(13-11-35)31(43)26-19-42(33(3,4)5)18-25(26)23-9-8-22(37)15-30(23)38/h8-9,14-16,25-26,28H,10-13,17-19H2,1-7H3/t25-,26+,28?/m0/s1
InChIKeyOJRQPZOLXCDUKG-VEPNZUSMSA-N
XLogP7.46
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.20
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone?
The IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone (CID 52940633) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone is Cc1nc(C(C)(C)C2CC3(CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)c3cc(Cl)c(C)cc32)no1.
What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone?
The InChIKey is OJRQPZOLXCDUKG-VEPNZUSMSA-N. The full InChI is InChI=1S/C35H43ClF2N4O2/c1-20-14-24-27(16-29(20)36)35(17-28(24)34(6,7)32-39-21(2)44-40-32)10-12-41(13-11-35)31(43)26-19-42(33(3,4)5)18-25(26)23-9-8-22(37)15-30(23)38/h8-9,14-16,25-26,28H,10-13,17-19H2,1-7H3/t25-,26+,28?/m0/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone?
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone has a molecular weight of 625.20 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[5-chloro-6-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 52940633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).