2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane

C28H27ClN4O3 — CID 160800614

IUPAC2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane
SMILESC.CC[C@@H](c1ccccn1)n1cc(-c2ccc(C(=O)O)c(Cl)c2)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C27H23ClN4O3.CH4/c1-4-23(22-7-5-6-10-29-22)32-14-20(17-8-9-19(27(33)34)21(28)11-17)26-24(32)12-18(13-30-26)25-15(2)31-35-16(25)3;/h5-14,23H,4H2,1-3H3,(H,33,34);1H4/t23-;/m0./s1
InChIKeySDAFVFLIZXGMBZ-BQAIUKQQSA-N
MW503.00 g/mol
LogP7.36
Rot. Bonds6

About 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane

2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane (PubChem CID 160800614) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane.

Molecular Properties

Compound Name2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane
PubChem CID160800614
Molecular FormulaC28H27ClN4O3
Molecular Weight503.00 g/mol
Exact Mass502.18
IUPAC Name2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane
SMILESC.CC[C@@H](c1ccccn1)n1cc(-c2ccc(C(=O)O)c(Cl)c2)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C27H23ClN4O3.CH4/c1-4-23(22-7-5-6-10-29-22)32-14-20(17-8-9-19(27(33)34)21(28)11-17)26-24(32)12-18(13-30-26)25-15(2)31-35-16(25)3;/h5-14,23H,4H2,1-3H3,(H,33,34);1H4/t23-;/m0./s1
InChIKeySDAFVFLIZXGMBZ-BQAIUKQQSA-N
XLogP7.36
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane?
The IUPAC name of 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane (CID 160800614) is 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane.
What is the SMILES notation for 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane?
The canonical SMILES for 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane is C.CC[C@@H](c1ccccn1)n1cc(-c2ccc(C(=O)O)c(Cl)c2)c2ncc(-c3c(C)noc3C)cc21.
What is the InChIKey of 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane?
The InChIKey is SDAFVFLIZXGMBZ-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H23ClN4O3.CH4/c1-4-23(22-7-5-6-10-29-22)32-14-20(17-8-9-19(27(33)34)21(28)11-17)26-24(32)12-18(13-30-26)25-15(2)31-35-16(25)3;/h5-14,23H,4H2,1-3H3,(H,33,34);1H4/t23-;/m0./s1.
What are the key properties of 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane?
2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane has a molecular weight of 503.00 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;methane is sourced from PubChem (CID 160800614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).