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]-N-(2-hydroxyethyl)-2-methylpropanamide

C35H46ClF2N3O3 — CID 56659467

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]-N-(2-hydroxyethyl)-2-methylpropanamide
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)NCCO
InChIInChI=1S/C35H46ClF2N3O3/c1-21-15-24-27(17-29(21)36)35(18-28(24)34(5,6)32(44)39-11-14-42)9-12-40(13-10-35)31(43)26-20-41(33(2,3)4)19-25(26)23-8-7-22(37)16-30(23)38/h7-8,15-17,25-26,28,42H,9-14,18-20H2,1-6H3,(H,39,44)/t25-,26+,28-/m0/s1
InChIKeyRXPUDPFPHRKTPJ-REUBFRLUSA-N
MW630.22 g/mol
LogP5.92
Rot. Bonds6

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]-N-(2-hydroxyethyl)-2-methylpropanamide

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]-N-(2-hydroxyethyl)-2-methylpropanamide (PubChem CID 56659467) has the molecular formula C35H46ClF2N3O3 and a molecular weight of 630.22 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]-N-(2-hydroxyethyl)-2-methylpropanamide.

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]-N-(2-hydroxyethyl)-2-methylpropanamide
PubChem CID56659467
Molecular FormulaC35H46ClF2N3O3
Molecular Weight630.22 g/mol
Exact Mass629.32
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]-N-(2-hydroxyethyl)-2-methylpropanamide
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)NCCO
InChIInChI=1S/C35H46ClF2N3O3/c1-21-15-24-27(17-29(21)36)35(18-28(24)34(5,6)32(44)39-11-14-42)9-12-40(13-10-35)31(43)26-20-41(33(2,3)4)19-25(26)23-8-7-22(37)16-30(23)38/h7-8,15-17,25-26,28,42H,9-14,18-20H2,1-6H3,(H,39,44)/t25-,26+,28-/m0/s1
InChIKeyRXPUDPFPHRKTPJ-REUBFRLUSA-N
XLogP5.92
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.22
LogP ≤ 55.92
H-Bond Donors ≤ 52
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]-N-(2-hydroxyethyl)-2-methylpropanamide 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]-N-(2-hydroxyethyl)-2-methylpropanamide?
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]-N-(2-hydroxyethyl)-2-methylpropanamide (CID 56659467) 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]-N-(2-hydroxyethyl)-2-methylpropanamide.
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]-N-(2-hydroxyethyl)-2-methylpropanamide?
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]-N-(2-hydroxyethyl)-2-methylpropanamide 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)NCCO.
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]-N-(2-hydroxyethyl)-2-methylpropanamide?
The InChIKey is RXPUDPFPHRKTPJ-REUBFRLUSA-N. The full InChI is InChI=1S/C35H46ClF2N3O3/c1-21-15-24-27(17-29(21)36)35(18-28(24)34(5,6)32(44)39-11-14-42)9-12-40(13-10-35)31(43)26-20-41(33(2,3)4)19-25(26)23-8-7-22(37)16-30(23)38/h7-8,15-17,25-26,28,42H,9-14,18-20H2,1-6H3,(H,39,44)/t25-,26+,28-/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]-N-(2-hydroxyethyl)-2-methylpropanamide?
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]-N-(2-hydroxyethyl)-2-methylpropanamide has a molecular weight of 630.22 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 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]-N-(2-hydroxyethyl)-2-methylpropanamide is sourced from PubChem (CID 56659467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).