N-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide

C26H29F2N5O2 — CID 166492952

IUPACN-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCn1ccc2cc(C(=O)N[C@H]3COc4cc(N5CC6CNCC(C5)C6(F)F)ccc4C3)cnc21
InChIInChI=1S/C26H29F2N5O2/c1-2-32-6-5-17-7-18(10-30-24(17)32)25(34)31-21-8-16-3-4-22(9-23(16)35-15-21)33-13-19-11-29-12-20(14-33)26(19,27)28/h3-7,9-10,19-21,29H,2,8,11-15H2,1H3,(H,31,34)/t19?,20?,21-/m1/s1
InChIKeyLJRSICDQFBTYJF-XVAXZDLZSA-N
MW481.55 g/mol
LogP3.08
Rot. Bonds4

About N-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide

N-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 166492952) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID166492952
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC NameN-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCn1ccc2cc(C(=O)N[C@H]3COc4cc(N5CC6CNCC(C5)C6(F)F)ccc4C3)cnc21
InChIInChI=1S/C26H29F2N5O2/c1-2-32-6-5-17-7-18(10-30-24(17)32)25(34)31-21-8-16-3-4-22(9-23(16)35-15-21)33-13-19-11-29-12-20(14-33)26(19,27)28/h3-7,9-10,19-21,29H,2,8,11-15H2,1H3,(H,31,34)/t19?,20?,21-/m1/s1
InChIKeyLJRSICDQFBTYJF-XVAXZDLZSA-N
XLogP3.08
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide (CID 166492952) is N-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide is CCn1ccc2cc(C(=O)N[C@H]3COc4cc(N5CC6CNCC(C5)C6(F)F)ccc4C3)cnc21.
What is the InChIKey of N-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is LJRSICDQFBTYJF-XVAXZDLZSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-2-32-6-5-17-7-18(10-30-24(17)32)25(34)31-21-8-16-3-4-22(9-23(16)35-15-21)33-13-19-11-29-12-20(14-33)26(19,27)28/h3-7,9-10,19-21,29H,2,8,11-15H2,1H3,(H,31,34)/t19?,20?,21-/m1/s1.
What are the key properties of N-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide?
N-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-7-(9,9-difluoro-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 166492952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).