5,7-bis(4-fluorophenyl)-1-methyl-N-(2-piperidin-1-ylethyl)-6-pyridin-4-ylpyrrolo[3,2-b]pyridine-2-carboxamide

C33H31F2N5O — CID 11628189

IUPAC5,7-bis(4-fluorophenyl)-1-methyl-N-(2-piperidin-1-ylethyl)-6-pyridin-4-ylpyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCn1c(C(=O)NCCN2CCCCC2)cc2nc(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)c21
InChIInChI=1S/C33H31F2N5O/c1-39-28(33(41)37-17-20-40-18-3-2-4-19-40)21-27-32(39)30(22-5-9-25(34)10-6-22)29(23-13-15-36-16-14-23)31(38-27)24-7-11-26(35)12-8-24/h5-16,21H,2-4,17-20H2,1H3,(H,37,41)
InChIKeyVNXMXADSFDKGTN-UHFFFAOYSA-N
MW551.64 g/mol
LogP6.46
Rot. Bonds7

About 5,7-bis(4-fluorophenyl)-1-methyl-N-(2-piperidin-1-ylethyl)-6-pyridin-4-ylpyrrolo[3,2-b]pyridine-2-carboxamide

5,7-bis(4-fluorophenyl)-1-methyl-N-(2-piperidin-1-ylethyl)-6-pyridin-4-ylpyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 11628189) has the molecular formula C33H31F2N5O and a molecular weight of 551.64 g/mol. Its IUPAC name is 5,7-bis(4-fluorophenyl)-1-methyl-N-(2-piperidin-1-ylethyl)-6-pyridin-4-ylpyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name5,7-bis(4-fluorophenyl)-1-methyl-N-(2-piperidin-1-ylethyl)-6-pyridin-4-ylpyrrolo[3,2-b]pyridine-2-carboxamide
PubChem CID11628189
Molecular FormulaC33H31F2N5O
Molecular Weight551.64 g/mol
Exact Mass551.25
IUPAC Name5,7-bis(4-fluorophenyl)-1-methyl-N-(2-piperidin-1-ylethyl)-6-pyridin-4-ylpyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCn1c(C(=O)NCCN2CCCCC2)cc2nc(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)c21
InChIInChI=1S/C33H31F2N5O/c1-39-28(33(41)37-17-20-40-18-3-2-4-19-40)21-27-32(39)30(22-5-9-25(34)10-6-22)29(23-13-15-36-16-14-23)31(38-27)24-7-11-26(35)12-8-24/h5-16,21H,2-4,17-20H2,1H3,(H,37,41)
InChIKeyVNXMXADSFDKGTN-UHFFFAOYSA-N
XLogP6.46
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(4-fluorophenyl)-1-methyl-N-(2-piperidin-1-ylethyl)-6-pyridin-4-ylpyrrolo[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 5,7-bis(4-fluorophenyl)-1-methyl-N-(2-piperidin-1-ylethyl)-6-pyridin-4-ylpyrrolo[3,2-b]pyridine-2-carboxamide (CID 11628189) is 5,7-bis(4-fluorophenyl)-1-methyl-N-(2-piperidin-1-ylethyl)-6-pyridin-4-ylpyrrolo[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 5,7-bis(4-fluorophenyl)-1-methyl-N-(2-piperidin-1-ylethyl)-6-pyridin-4-ylpyrrolo[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 5,7-bis(4-fluorophenyl)-1-methyl-N-(2-piperidin-1-ylethyl)-6-pyridin-4-ylpyrrolo[3,2-b]pyridine-2-carboxamide is Cn1c(C(=O)NCCN2CCCCC2)cc2nc(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)c21.
What is the InChIKey of 5,7-bis(4-fluorophenyl)-1-methyl-N-(2-piperidin-1-ylethyl)-6-pyridin-4-ylpyrrolo[3,2-b]pyridine-2-carboxamide?
The InChIKey is VNXMXADSFDKGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N5O/c1-39-28(33(41)37-17-20-40-18-3-2-4-19-40)21-27-32(39)30(22-5-9-25(34)10-6-22)29(23-13-15-36-16-14-23)31(38-27)24-7-11-26(35)12-8-24/h5-16,21H,2-4,17-20H2,1H3,(H,37,41).
What are the key properties of 5,7-bis(4-fluorophenyl)-1-methyl-N-(2-piperidin-1-ylethyl)-6-pyridin-4-ylpyrrolo[3,2-b]pyridine-2-carboxamide?
5,7-bis(4-fluorophenyl)-1-methyl-N-(2-piperidin-1-ylethyl)-6-pyridin-4-ylpyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(4-fluorophenyl)-1-methyl-N-(2-piperidin-1-ylethyl)-6-pyridin-4-ylpyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 11628189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).