methyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid

C30H28F3N3O5 — CID 69255332

IUPACmethyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(Cc1cc2ccncc2[nH]1)C1CCCN1C(=O)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H27N3O3.C2HF3O2/c1-34-28(33)24(17-23-16-22-13-14-29-18-25(22)30-23)26-8-5-15-31(26)27(32)21-11-9-20(10-12-21)19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-4,6-7,9-14,16,18,24,26,30H,5,8,15,17H2,1H3;(H,6,7)
InChIKeyUYCMEFRWRNIUKF-UHFFFAOYSA-N
MW567.56 g/mol
LogP5.50
Rot. Bonds6

About methyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid

methyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid (PubChem CID 69255332) has the molecular formula C30H28F3N3O5 and a molecular weight of 567.56 g/mol. Its IUPAC name is methyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid
PubChem CID69255332
Molecular FormulaC30H28F3N3O5
Molecular Weight567.56 g/mol
Exact Mass567.20
IUPAC Namemethyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(Cc1cc2ccncc2[nH]1)C1CCCN1C(=O)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H27N3O3.C2HF3O2/c1-34-28(33)24(17-23-16-22-13-14-29-18-25(22)30-23)26-8-5-15-31(26)27(32)21-11-9-20(10-12-21)19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-4,6-7,9-14,16,18,24,26,30H,5,8,15,17H2,1H3;(H,6,7)
InChIKeyUYCMEFRWRNIUKF-UHFFFAOYSA-N
XLogP5.50
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid (CID 69255332) is methyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid is COC(=O)C(Cc1cc2ccncc2[nH]1)C1CCCN1C(=O)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is UYCMEFRWRNIUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3.C2HF3O2/c1-34-28(33)24(17-23-16-22-13-14-29-18-25(22)30-23)26-8-5-15-31(26)27(32)21-11-9-20(10-12-21)19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-4,6-7,9-14,16,18,24,26,30H,5,8,15,17H2,1H3;(H,6,7).
What are the key properties of methyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid?
methyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 567.56 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-phenylbenzoyl)pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69255332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).