3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid

C27H26ClN3O5 — CID 159913327

IUPAC3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1c(Cl)cc(C(=O)O)cc1OC1CC1)cn2C1CCOCC1
InChIInChI=1S/C27H26ClN3O5/c1-14-24(15(2)36-30-14)17-9-20-21(13-31(26(20)29-12-17)18-5-7-34-8-6-18)25-22(28)10-16(27(32)33)11-23(25)35-19-3-4-19/h9-13,18-19H,3-8H2,1-2H3,(H,32,33)
InChIKeyNXLPOZCAVMEFOT-UHFFFAOYSA-N
MW507.97 g/mol
LogP6.22
Rot. Bonds6

About 3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid

3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 159913327) has the molecular formula C27H26ClN3O5 and a molecular weight of 507.97 g/mol. Its IUPAC name is 3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
PubChem CID159913327
Molecular FormulaC27H26ClN3O5
Molecular Weight507.97 g/mol
Exact Mass507.16
IUPAC Name3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1c(Cl)cc(C(=O)O)cc1OC1CC1)cn2C1CCOCC1
InChIInChI=1S/C27H26ClN3O5/c1-14-24(15(2)36-30-14)17-9-20-21(13-31(26(20)29-12-17)18-5-7-34-8-6-18)25-22(28)10-16(27(32)33)11-23(25)35-19-3-4-19/h9-13,18-19H,3-8H2,1-2H3,(H,32,33)
InChIKeyNXLPOZCAVMEFOT-UHFFFAOYSA-N
XLogP6.22
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.97
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 159913327) is 3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is Cc1noc(C)c1-c1cnc2c(c1)c(-c1c(Cl)cc(C(=O)O)cc1OC1CC1)cn2C1CCOCC1.
What is the InChIKey of 3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is NXLPOZCAVMEFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O5/c1-14-24(15(2)36-30-14)17-9-20-21(13-31(26(20)29-12-17)18-5-7-34-8-6-18)25-22(28)10-16(27(32)33)11-23(25)35-19-3-4-19/h9-13,18-19H,3-8H2,1-2H3,(H,32,33).
What are the key properties of 3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 507.97 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 159913327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).