N-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide

C37H48ClF2N3O3 — CID 16746763

IUPACN-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)[C@H]1CC2(CCN(C(=O)[C@@H]3CC(N(C)C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIInChI=1S/C37H48ClF2N3O3/c1-22-16-30-31(20-33(22)38)37(21-32(30)36(3,4)41-23(2)44)10-12-43(13-11-37)35(45)29-19-26(42(5)25-8-14-46-15-9-25)18-28(29)27-7-6-24(39)17-34(27)40/h6-7,16-17,20,25-26,28-29,32H,8-15,18-19,21H2,1-5H3,(H,41,44)/t26?,28-,29+,32-/m0/s1
InChIKeyHLQSAXBVWCYCHZ-DTTGCUBOSA-N
MW656.26 g/mol
LogP6.86
Rot. Bonds6

About N-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide

N-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide (PubChem CID 16746763) has the molecular formula C37H48ClF2N3O3 and a molecular weight of 656.26 g/mol. Its IUPAC name is N-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide
PubChem CID16746763
Molecular FormulaC37H48ClF2N3O3
Molecular Weight656.26 g/mol
Exact Mass655.34
IUPAC NameN-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)[C@H]1CC2(CCN(C(=O)[C@@H]3CC(N(C)C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIInChI=1S/C37H48ClF2N3O3/c1-22-16-30-31(20-33(22)38)37(21-32(30)36(3,4)41-23(2)44)10-12-43(13-11-37)35(45)29-19-26(42(5)25-8-14-46-15-9-25)18-28(29)27-7-6-24(39)17-34(27)40/h6-7,16-17,20,25-26,28-29,32H,8-15,18-19,21H2,1-5H3,(H,41,44)/t26?,28-,29+,32-/m0/s1
InChIKeyHLQSAXBVWCYCHZ-DTTGCUBOSA-N
XLogP6.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.26
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide with MolForge

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Related Compounds

N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-6-chloro-5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide
CID 58692335
N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide
CID 58692319
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]-2-methyl-1-morpholin-4-ylpropan-1-one
CID 56676638
N-[2-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide
CID 58692368
[(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
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
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
N-[2-(5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)propan-2-yl]acetamide
CID 59134775
N-[1'-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 71127555
2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile
CID 46919520
bis(tert-butyl 1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate);bis(N-[2-(5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)propan-2-yl]acetamide);dihydrochloride
CID 159483122
[(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone
CID 157125220

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide?
The IUPAC name of N-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide (CID 16746763) is N-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide.
What is the SMILES notation for N-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide?
The canonical SMILES for N-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide is CC(=O)NC(C)(C)[C@H]1CC2(CCN(C(=O)[C@@H]3CC(N(C)C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21.
What is the InChIKey of N-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide?
The InChIKey is HLQSAXBVWCYCHZ-DTTGCUBOSA-N. The full InChI is InChI=1S/C37H48ClF2N3O3/c1-22-16-30-31(20-33(22)38)37(21-32(30)36(3,4)41-23(2)44)10-12-43(13-11-37)35(45)29-19-26(42(5)25-8-14-46-15-9-25)18-28(29)27-7-6-24(39)17-34(27)40/h6-7,16-17,20,25-26,28-29,32H,8-15,18-19,21H2,1-5H3,(H,41,44)/t26?,28-,29+,32-/m0/s1.
What are the key properties of N-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide?
N-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide has a molecular weight of 656.26 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-5-chloro-1'-[(1R,2R)-2-(2,4-difluorophenyl)-4-[methyl(oxan-4-yl)amino]cyclopentanecarbonyl]-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide is sourced from PubChem (CID 16746763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).