(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H47FN4O6 — CID 86579243

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(C(=O)N3[C@@H]4CC[C@H]3CC(N3CCOCC3)C4)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H47FN4O6/c1-20-25-8-7-13-47-32(25)28(38)18-26(20)31-27-19-29(40(6)34(27)39-21(2)30(31)33(36(44)45)48-37(3,4)5)35(43)42-22-9-10-23(42)17-24(16-22)41-11-14-46-15-12-41/h18-19,22-24,33H,7-17H2,1-6H3,(H,44,45)/t22-,23+,24?,33-/m0/s1
InChIKeyRYEXAUVRLZELSQ-CRUBWADBSA-N
MW662.80 g/mol
LogP5.73
Rot. Bonds6

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]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-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86579243) has the molecular formula C37H47FN4O6 and a molecular weight of 662.80 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]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-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86579243
Molecular FormulaC37H47FN4O6
Molecular Weight662.80 g/mol
Exact Mass662.35
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(C(=O)N3[C@@H]4CC[C@H]3CC(N3CCOCC3)C4)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H47FN4O6/c1-20-25-8-7-13-47-32(25)28(38)18-26(20)31-27-19-29(40(6)34(27)39-21(2)30(31)33(36(44)45)48-37(3,4)5)35(43)42-22-9-10-23(42)17-24(16-22)41-11-14-46-15-12-41/h18-19,22-24,33H,7-17H2,1-6H3,(H,44,45)/t22-,23+,24?,33-/m0/s1
InChIKeyRYEXAUVRLZELSQ-CRUBWADBSA-N
XLogP5.73
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]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-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]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-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86579243) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]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-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]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-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(C(=O)N3[C@@H]4CC[C@H]3CC(N3CCOCC3)C4)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-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is RYEXAUVRLZELSQ-CRUBWADBSA-N. The full InChI is InChI=1S/C37H47FN4O6/c1-20-25-8-7-13-47-32(25)28(38)18-26(20)31-27-19-29(40(6)34(27)39-21(2)30(31)33(36(44)45)48-37(3,4)5)35(43)42-22-9-10-23(42)17-24(16-22)41-11-14-46-15-12-41/h18-19,22-24,33H,7-17H2,1-6H3,(H,44,45)/t22-,23+,24?,33-/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-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]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-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 662.80 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86579243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).