7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide

C34H33FN4O3 — CID 146634537

IUPAC7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
SMILESCNC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(OC[C@@H]4CCCO4)cc3F)cc12
InChIInChI=1S/C34H33FN4O3/c1-36-34(40)29-19-37-33(39(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24)32-28(29)18-31(38-32)27-15-14-25(17-30(27)35)42-22-26-13-8-16-41-26/h2-7,9-12,14-15,17-19,26,38H,8,13,16,20-22H2,1H3,(H,36,40)/t26-/m0/s1
InChIKeyFVFGSKIHYLZBJP-SANMLTNESA-N
MW564.66 g/mol
LogP6.49
Rot. Bonds10

About 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide

7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide (PubChem CID 146634537) has the molecular formula C34H33FN4O3 and a molecular weight of 564.66 g/mol. Its IUPAC name is 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
PubChem CID146634537
Molecular FormulaC34H33FN4O3
Molecular Weight564.66 g/mol
Exact Mass564.25
IUPAC Name7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
SMILESCNC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(OC[C@@H]4CCCO4)cc3F)cc12
InChIInChI=1S/C34H33FN4O3/c1-36-34(40)29-19-37-33(39(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24)32-28(29)18-31(38-32)27-15-14-25(17-30(27)35)42-22-26-13-8-16-41-26/h2-7,9-12,14-15,17-19,26,38H,8,13,16,20-22H2,1H3,(H,36,40)/t26-/m0/s1
InChIKeyFVFGSKIHYLZBJP-SANMLTNESA-N
XLogP6.49
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The IUPAC name of 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide (CID 146634537) is 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide.
What is the SMILES notation for 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The canonical SMILES for 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide is CNC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(OC[C@@H]4CCCO4)cc3F)cc12.
What is the InChIKey of 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The InChIKey is FVFGSKIHYLZBJP-SANMLTNESA-N. The full InChI is InChI=1S/C34H33FN4O3/c1-36-34(40)29-19-37-33(39(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24)32-28(29)18-31(38-32)27-15-14-25(17-30(27)35)42-22-26-13-8-16-41-26/h2-7,9-12,14-15,17-19,26,38H,8,13,16,20-22H2,1H3,(H,36,40)/t26-/m0/s1.
What are the key properties of 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide has a molecular weight of 564.66 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide is sourced from PubChem (CID 146634537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).