[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone

C27H27FN4O2 — CID 53387514

IUPAC[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCOc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIInChI=1S/C27H27FN4O2/c1-18-19(7-6-10-22(18)28)15-24-26(27(33)31-13-11-29-12-14-31)21-17-30-25(34-2)16-23(21)32(24)20-8-4-3-5-9-20/h3-10,16-17,29H,11-15H2,1-2H3
InChIKeyCWPRVVDOSCKMSI-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.12
Rot. Bonds5

About [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone

[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 53387514) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID53387514
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCOc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
InChIInChI=1S/C27H27FN4O2/c1-18-19(7-6-10-22(18)28)15-24-26(27(33)31-13-11-29-12-14-31)21-17-30-25(34-2)16-23(21)32(24)20-8-4-3-5-9-20/h3-10,16-17,29H,11-15H2,1-2H3
InChIKeyCWPRVVDOSCKMSI-UHFFFAOYSA-N
XLogP4.12
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone (CID 53387514) is [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone is COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1.
What is the InChIKey of [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is CWPRVVDOSCKMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-18-19(7-6-10-22(18)28)15-24-26(27(33)31-13-11-29-12-14-31)21-17-30-25(34-2)16-23(21)32(24)20-8-4-3-5-9-20/h3-10,16-17,29H,11-15H2,1-2H3.
What are the key properties of [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone?
[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 458.54 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylpyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 53387514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).