1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide

C38H43F2N7O4 — CID 157020512

IUPAC1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide
SMILESCCC1(C(=O)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)Cc2ccccc2CNC)CCN(C(=O)N2CC(F)(F)C2)CC1
InChIInChI=1S/C38H43F2N7O4/c1-3-36(12-15-45(16-13-36)35(51)47-23-38(39,40)24-47)34(50)46(21-27-8-5-4-7-26(27)20-41-2)22-31(48)43-29-11-10-25-18-37(19-28(25)17-29)30-9-6-14-42-32(30)44-33(37)49/h4-11,14,17,41H,3,12-13,15-16,18-24H2,1-2H3,(H,43,48)(H,42,44,49)/t37-/m1/s1
InChIKeyAIPQVWWOKTULEU-DIPNUNPCSA-N
MW699.80 g/mol
LogP4.32
Rot. Bonds9

About 1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide

1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide (PubChem CID 157020512) has the molecular formula C38H43F2N7O4 and a molecular weight of 699.80 g/mol. Its IUPAC name is 1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide
PubChem CID157020512
Molecular FormulaC38H43F2N7O4
Molecular Weight699.80 g/mol
Exact Mass699.33
IUPAC Name1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide
SMILESCCC1(C(=O)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)Cc2ccccc2CNC)CCN(C(=O)N2CC(F)(F)C2)CC1
InChIInChI=1S/C38H43F2N7O4/c1-3-36(12-15-45(16-13-36)35(51)47-23-38(39,40)24-47)34(50)46(21-27-8-5-4-7-26(27)20-41-2)22-31(48)43-29-11-10-25-18-37(19-28(25)17-29)30-9-6-14-42-32(30)44-33(37)49/h4-11,14,17,41H,3,12-13,15-16,18-24H2,1-2H3,(H,43,48)(H,42,44,49)/t37-/m1/s1
InChIKeyAIPQVWWOKTULEU-DIPNUNPCSA-N
XLogP4.32
TPSA126.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.80
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide with MolForge

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Related Compounds

Mk-3207
CID 25019940
MK-8825
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Epimer A
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2-[(6R)-6-(3,5-difluorophenyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
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(2R)-5-[(E)-3-[(8R)-8-(3,5-difluorophenyl)-6,8-dimethyl-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]prop-1-enyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one
CID 44468576
(2R)-5-[3-[(8R)-8-(3,5-difluorophenyl)-6,8-dimethyl-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]propyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one
CID 44468711
(2R)-5-[3-[(8R)-8-(3,5-difluorophenyl)-6,8-dimethyl-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]prop-1-ynyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one
CID 44469523
(3S)-3'-[(E)-3-[(8R)-8-(3,5-difluorophenyl)-6,8-dimethyl-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
CID 44469946
(3S)-3'-[3-[(8R)-8-(3,5-difluorophenyl)-6,8-dimethyl-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]propyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
CID 44470090
2-[(8R)-8-(3,5-difluorophenyl)-6,8-dimethyl-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
CID 50939479
2-[(2R)-2-(3,5-difluorophenyl)-2,4,5,5-tetramethyl-6-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
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2-[(6R)-6-(3,5-difluorophenyl)-3,3,4-trimethyl-2-oxopiperazin-1-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
CID 57977594

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide (CID 157020512) is 1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide is CCC1(C(=O)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)Cc2ccccc2CNC)CCN(C(=O)N2CC(F)(F)C2)CC1.
What is the InChIKey of 1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide?
The InChIKey is AIPQVWWOKTULEU-DIPNUNPCSA-N. The full InChI is InChI=1S/C38H43F2N7O4/c1-3-36(12-15-45(16-13-36)35(51)47-23-38(39,40)24-47)34(50)46(21-27-8-5-4-7-26(27)20-41-2)22-31(48)43-29-11-10-25-18-37(19-28(25)17-29)30-9-6-14-42-32(30)44-33(37)49/h4-11,14,17,41H,3,12-13,15-16,18-24H2,1-2H3,(H,43,48)(H,42,44,49)/t37-/m1/s1.
What are the key properties of 1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide?
1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide has a molecular weight of 699.80 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoroazetidine-1-carbonyl)-4-ethyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]amino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 157020512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).