(2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H29F2N3O4 — CID 71217213

IUPAC(2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H29F2N3O4/c1-17-25(29(31(38)39)41-32(2,3)4)27(20-6-8-24-26-19(11-14-40-24)9-12-35-28(20)26)21-10-13-37(30(21)36-17)16-18-5-7-22(33)23(34)15-18/h5-10,12-13,15,29H,11,14,16H2,1-4H3,(H,38,39)/t29-/m0/s1
InChIKeyAKAKKXHDIUFADI-LJAQVGFWSA-N
MW557.60 g/mol
LogP6.76
Rot. Bonds6

About (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71217213) has the molecular formula C32H29F2N3O4 and a molecular weight of 557.60 g/mol. Its IUPAC name is (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71217213
Molecular FormulaC32H29F2N3O4
Molecular Weight557.60 g/mol
Exact Mass557.21
IUPAC Name(2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H29F2N3O4/c1-17-25(29(31(38)39)41-32(2,3)4)27(20-6-8-24-26-19(11-14-40-24)9-12-35-28(20)26)21-10-13-37(30(21)36-17)16-18-5-7-22(33)23(34)15-18/h5-10,12-13,15,29H,11,14,16H2,1-4H3,(H,38,39)/t29-/m0/s1
InChIKeyAKAKKXHDIUFADI-LJAQVGFWSA-N
XLogP6.76
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)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-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71217213) is (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is AKAKKXHDIUFADI-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H29F2N3O4/c1-17-25(29(31(38)39)41-32(2,3)4)27(20-6-8-24-26-19(11-14-40-24)9-12-35-28(20)26)21-10-13-37(30(21)36-17)16-18-5-7-22(33)23(34)15-18/h5-10,12-13,15,29H,11,14,16H2,1-4H3,(H,38,39)/t29-/m0/s1.
What are the key properties of (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 557.60 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71217213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).