2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one

C37H48ClF2N3O3 — CID 56666386

IUPAC2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)N1CC[C@H](O)C1
InChIInChI=1S/C37H48ClF2N3O3/c1-22-15-26-29(17-31(22)38)37(18-30(26)36(5,6)34(46)42-12-9-24(44)19-42)10-13-41(14-11-37)33(45)28-21-43(35(2,3)4)20-27(28)25-8-7-23(39)16-32(25)40/h7-8,15-17,24,27-28,30,44H,9-14,18-21H2,1-6H3/t24-,27-,28+,30-/m0/s1
InChIKeyWJOOVZMVFYNXBU-BVDUFFPGSA-N
MW656.26 g/mol
LogP6.41
Rot. Bonds4

About 2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one

2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 56666386) has the molecular formula C37H48ClF2N3O3 and a molecular weight of 656.26 g/mol. Its IUPAC name is 2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID56666386
Molecular FormulaC37H48ClF2N3O3
Molecular Weight656.26 g/mol
Exact Mass655.34
IUPAC Name2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)N1CC[C@H](O)C1
InChIInChI=1S/C37H48ClF2N3O3/c1-22-15-26-29(17-31(22)38)37(18-30(26)36(5,6)34(46)42-12-9-24(44)19-42)10-13-41(14-11-37)33(45)28-21-43(35(2,3)4)20-27(28)25-8-7-23(39)16-32(25)40/h7-8,15-17,24,27-28,30,44H,9-14,18-21H2,1-6H3/t24-,27-,28+,30-/m0/s1
InChIKeyWJOOVZMVFYNXBU-BVDUFFPGSA-N
XLogP6.41
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.26
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one (CID 56666386) is 2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one is Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)C(=O)N1CC[C@H](O)C1.
What is the InChIKey of 2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is WJOOVZMVFYNXBU-BVDUFFPGSA-N. The full InChI is InChI=1S/C37H48ClF2N3O3/c1-22-15-26-29(17-31(22)38)37(18-30(26)36(5,6)34(46)42-12-9-24(44)19-42)10-13-41(14-11-37)33(45)28-21-43(35(2,3)4)20-27(28)25-8-7-23(39)16-32(25)40/h7-8,15-17,24,27-28,30,44H,9-14,18-21H2,1-6H3/t24-,27-,28+,30-/m0/s1.
What are the key properties of 2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one?
2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 656.26 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 56666386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).