(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

C26H30F2N4O6 — CID 162695912

IUPAC(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)CO)CC4(F)F)cc12
InChIInChI=1S/C26H30F2N4O6/c1-38-21-6-2-5-16-15(21)9-18(30-16)24(37)32-13-25(12-26(25,27)28)10-19(32)23(36)31-17(20(34)11-33)8-14-4-3-7-29-22(14)35/h2,5-6,9,14,17,19,30,33H,3-4,7-8,10-13H2,1H3,(H,29,35)(H,31,36)/t14-,17-,19-,25-/m0/s1
InChIKeyPPZMQCFFTNQBLV-JICBHILTSA-N
MW532.54 g/mol
LogP1.38
Rot. Bonds8

About (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 162695912) has the molecular formula C26H30F2N4O6 and a molecular weight of 532.54 g/mol. Its IUPAC name is (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID162695912
Molecular FormulaC26H30F2N4O6
Molecular Weight532.54 g/mol
Exact Mass532.21
IUPAC Name(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)CO)CC4(F)F)cc12
InChIInChI=1S/C26H30F2N4O6/c1-38-21-6-2-5-16-15(21)9-18(30-16)24(37)32-13-25(12-26(25,27)28)10-19(32)23(36)31-17(20(34)11-33)8-14-4-3-7-29-22(14)35/h2,5-6,9,14,17,19,30,33H,3-4,7-8,10-13H2,1H3,(H,29,35)(H,31,36)/t14-,17-,19-,25-/m0/s1
InChIKeyPPZMQCFFTNQBLV-JICBHILTSA-N
XLogP1.38
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (CID 162695912) is (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)CO)CC4(F)F)cc12.
What is the InChIKey of (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is PPZMQCFFTNQBLV-JICBHILTSA-N. The full InChI is InChI=1S/C26H30F2N4O6/c1-38-21-6-2-5-16-15(21)9-18(30-16)24(37)32-13-25(12-26(25,27)28)10-19(32)23(36)31-17(20(34)11-33)8-14-4-3-7-29-22(14)35/h2,5-6,9,14,17,19,30,33H,3-4,7-8,10-13H2,1H3,(H,29,35)(H,31,36)/t14-,17-,19-,25-/m0/s1.
What are the key properties of (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 532.54 g/mol, XLogP of 1.38, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 162695912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).