(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C40H47FN6O5 — CID 118457174

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(CN3CCCC(NC(=O)c4ccc5c(cnn5C)c4)C3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C40H47FN6O5/c1-22-28-11-9-15-51-35(28)31(41)18-29(22)34-30-17-27(45(6)37(30)43-23(2)33(34)36(39(49)50)52-40(3,4)5)21-47-14-8-10-26(20-47)44-38(48)24-12-13-32-25(16-24)19-42-46(32)7/h12-13,16-19,26,36H,8-11,14-15,20-21H2,1-7H3,(H,44,48)(H,49,50)/t26?,36-/m0/s1
InChIKeyYUKZNROSBQOUDJ-CXRNNAKRSA-N
MW710.85 g/mol
LogP6.54
Rot. Bonds8

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118457174) has the molecular formula C40H47FN6O5 and a molecular weight of 710.85 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118457174
Molecular FormulaC40H47FN6O5
Molecular Weight710.85 g/mol
Exact Mass710.36
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(CN3CCCC(NC(=O)c4ccc5c(cnn5C)c4)C3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C40H47FN6O5/c1-22-28-11-9-15-51-35(28)31(41)18-29(22)34-30-17-27(45(6)37(30)43-23(2)33(34)36(39(49)50)52-40(3,4)5)21-47-14-8-10-26(20-47)44-38(48)24-12-13-32-25(16-24)19-42-46(32)7/h12-13,16-19,26,36H,8-11,14-15,20-21H2,1-7H3,(H,44,48)(H,49,50)/t26?,36-/m0/s1
InChIKeyYUKZNROSBQOUDJ-CXRNNAKRSA-N
XLogP6.54
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.85
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118457174) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(CN3CCCC(NC(=O)c4ccc5c(cnn5C)c4)C3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YUKZNROSBQOUDJ-CXRNNAKRSA-N. The full InChI is InChI=1S/C40H47FN6O5/c1-22-28-11-9-15-51-35(28)31(41)18-29(22)34-30-17-27(45(6)37(30)43-23(2)33(34)36(39(49)50)52-40(3,4)5)21-47-14-8-10-26(20-47)44-38(48)24-12-13-32-25(16-24)19-42-46(32)7/h12-13,16-19,26,36H,8-11,14-15,20-21H2,1-7H3,(H,44,48)(H,49,50)/t26?,36-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 710.85 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[[3-[(1-methylindazole-5-carbonyl)amino]piperidin-1-yl]methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118457174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).