4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C22H26FN5O2 — CID 162646128

IUPAC4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(OC)c2)C[C@H]1F
InChIInChI=1S/C22H26FN5O2/c1-24-22(29)17-11-26-21-16(6-8-25-21)20(17)27-19-7-9-28(13-18(19)23)12-14-4-3-5-15(10-14)30-2/h3-6,8,10-11,18-19H,7,9,12-13H2,1-2H3,(H,24,29)(H2,25,26,27)/t18-,19?/m1/s1
InChIKeyQYCQCEJRCQDCKL-MRTLOADZSA-N
MW411.48 g/mol
LogP2.96
Rot. Bonds6

About 4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 162646128) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID162646128
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(OC)c2)C[C@H]1F
InChIInChI=1S/C22H26FN5O2/c1-24-22(29)17-11-26-21-16(6-8-25-21)20(17)27-19-7-9-28(13-18(19)23)12-14-4-3-5-15(10-14)30-2/h3-6,8,10-11,18-19H,7,9,12-13H2,1-2H3,(H,24,29)(H2,25,26,27)/t18-,19?/m1/s1
InChIKeyQYCQCEJRCQDCKL-MRTLOADZSA-N
XLogP2.96
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 162646128) is 4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(OC)c2)C[C@H]1F.
What is the InChIKey of 4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is QYCQCEJRCQDCKL-MRTLOADZSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-24-22(29)17-11-26-21-16(6-8-25-21)20(17)27-19-7-9-28(13-18(19)23)12-14-4-3-5-15(10-14)30-2/h3-6,8,10-11,18-19H,7,9,12-13H2,1-2H3,(H,24,29)(H2,25,26,27)/t18-,19?/m1/s1.
What are the key properties of 4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 162646128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).