1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid

C28H25N5O3 — CID 118937145

IUPAC1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C4(C(=O)O)CC4)cc3)cn([C@@H](C)c3ccccn3)c2n1
InChIInChI=1S/C28H25N5O3/c1-16-24(18(3)36-32-16)23-14-30-25-21(19-7-9-20(10-8-19)28(11-12-28)27(34)35)15-33(26(25)31-23)17(2)22-6-4-5-13-29-22/h4-10,13-15,17H,11-12H2,1-3H3,(H,34,35)/t17-/m0/s1
InChIKeyJNFDDLIAFNBJPW-KRWDZBQOSA-N
MW479.54 g/mol
LogP5.49
Rot. Bonds6

About 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118937145) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118937145
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C4(C(=O)O)CC4)cc3)cn([C@@H](C)c3ccccn3)c2n1
InChIInChI=1S/C28H25N5O3/c1-16-24(18(3)36-32-16)23-14-30-25-21(19-7-9-20(10-8-19)28(11-12-28)27(34)35)15-33(26(25)31-23)17(2)22-6-4-5-13-29-22/h4-10,13-15,17H,11-12H2,1-3H3,(H,34,35)/t17-/m0/s1
InChIKeyJNFDDLIAFNBJPW-KRWDZBQOSA-N
XLogP5.49
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid (CID 118937145) is 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C4(C(=O)O)CC4)cc3)cn([C@@H](C)c3ccccn3)c2n1.
What is the InChIKey of 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is JNFDDLIAFNBJPW-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-16-24(18(3)36-32-16)23-14-30-25-21(19-7-9-20(10-8-19)28(11-12-28)27(34)35)15-33(26(25)31-23)17(2)22-6-4-5-13-29-22/h4-10,13-15,17H,11-12H2,1-3H3,(H,34,35)/t17-/m0/s1.
What are the key properties of 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 479.54 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118937145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).