(3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione

C54H61F3N10O5 — CID 177301751

IUPAC(3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione
SMILESCNc1cc(=O)n(-c2ccnc3c2cc(CN2CC=C(c4c(F)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)C(C)(C)C(=O)N8[C@@H]7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4F)CC2)n3C)cc1F
InChIInChI=1S/C54H61F3N10O5/c1-32-27-63(28-34-6-7-45-39(22-34)54(2,3)53(72)67(45)46-8-9-47(68)60-51(46)70)20-21-65(32)29-33-11-18-64(19-12-33)52(71)36-23-40(55)49(41(56)24-36)35-13-16-62(17-14-35)30-37-25-38-44(10-15-59-50(38)61(37)5)66-31-42(57)43(58-4)26-48(66)69/h6-7,10,13,15,22-26,31-33,46,58H,8-9,11-12,14,16-21,27-30H2,1-5H3,(H,60,68,70)/t32-,46+/m0/s1
InChIKeyNMIWCMBNJVFUMF-FLQHDMJBSA-N
MW987.14 g/mol
LogP5.96
Rot. Bonds11

About (3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione

(3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione (PubChem CID 177301751) has the molecular formula C54H61F3N10O5 and a molecular weight of 987.14 g/mol. Its IUPAC name is (3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione
PubChem CID177301751
Molecular FormulaC54H61F3N10O5
Molecular Weight987.14 g/mol
Exact Mass986.48
IUPAC Name(3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione
SMILESCNc1cc(=O)n(-c2ccnc3c2cc(CN2CC=C(c4c(F)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)C(C)(C)C(=O)N8[C@@H]7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4F)CC2)n3C)cc1F
InChIInChI=1S/C54H61F3N10O5/c1-32-27-63(28-34-6-7-45-39(22-34)54(2,3)53(72)67(45)46-8-9-47(68)60-51(46)70)20-21-65(32)29-33-11-18-64(19-12-33)52(71)36-23-40(55)49(41(56)24-36)35-13-16-62(17-14-35)30-37-25-38-44(10-15-59-50(38)61(37)5)66-31-42(57)43(58-4)26-48(66)69/h6-7,10,13,15,22-26,31-33,46,58H,8-9,11-12,14,16-21,27-30H2,1-5H3,(H,60,68,70)/t32-,46+/m0/s1
InChIKeyNMIWCMBNJVFUMF-FLQHDMJBSA-N
XLogP5.96
TPSA148.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.14
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione (CID 177301751) is (3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione is CNc1cc(=O)n(-c2ccnc3c2cc(CN2CC=C(c4c(F)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)C(C)(C)C(=O)N8[C@@H]7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4F)CC2)n3C)cc1F.
What is the InChIKey of (3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?
The InChIKey is NMIWCMBNJVFUMF-FLQHDMJBSA-N. The full InChI is InChI=1S/C54H61F3N10O5/c1-32-27-63(28-34-6-7-45-39(22-34)54(2,3)53(72)67(45)46-8-9-47(68)60-51(46)70)20-21-65(32)29-33-11-18-64(19-12-33)52(71)36-23-40(55)49(41(56)24-36)35-13-16-62(17-14-35)30-37-25-38-44(10-15-59-50(38)61(37)5)66-31-42(57)43(58-4)26-48(66)69/h6-7,10,13,15,22-26,31-33,46,58H,8-9,11-12,14,16-21,27-30H2,1-5H3,(H,60,68,70)/t32-,46+/m0/s1.
What are the key properties of (3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?
(3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione has a molecular weight of 987.14 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177301751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).