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

C21H23ClFN5O — CID 164818356

IUPAC4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(Cl)cc2)C[C@H]1F
InChIInChI=1S/C21H23ClFN5O/c1-24-21(29)16-10-26-20-15(6-8-25-20)19(16)27-18-7-9-28(12-17(18)23)11-13-2-4-14(22)5-3-13/h2-6,8,10,17-18H,7,9,11-12H2,1H3,(H,24,29)(H2,25,26,27)/t17-,18?/m1/s1
InChIKeyYGOMDEPURZKKQR-QNSVNVJESA-N
MW415.90 g/mol
LogP3.60
Rot. Bonds5

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

4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 164818356) has the molecular formula C21H23ClFN5O and a molecular weight of 415.90 g/mol. Its IUPAC name is 4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID164818356
Molecular FormulaC21H23ClFN5O
Molecular Weight415.90 g/mol
Exact Mass415.16
IUPAC Name4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(Cl)cc2)C[C@H]1F
InChIInChI=1S/C21H23ClFN5O/c1-24-21(29)16-10-26-20-15(6-8-25-20)19(16)27-18-7-9-28(12-17(18)23)11-13-2-4-14(22)5-3-13/h2-6,8,10,17-18H,7,9,11-12H2,1H3,(H,24,29)(H2,25,26,27)/t17-,18?/m1/s1
InChIKeyYGOMDEPURZKKQR-QNSVNVJESA-N
XLogP3.60
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Related Compounds

4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155757112
4-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155757135
tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 155757107
N-methyl-4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753460
4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138595466
4-[(1-benzylpiperidin-4-yl)amino]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753452
4-[[(2S,4S)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 164818350
4-[(3,3-difluoropiperidin-4-yl)amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 164818371
1-[4-[[(4R)-1,3-dimethylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone
CID 164818381
N-methyl-4-[[(2R,4R)-2-methylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 167167182
4-[[(2S,4S)-1-[(6-cyano-3-pyridinyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 167089567
4-[[(3R,4R)-1-(2-cyanoethyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 175056036

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 164818356) is 4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(Cl)cc2)C[C@H]1F.
What is the InChIKey of 4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is YGOMDEPURZKKQR-QNSVNVJESA-N. The full InChI is InChI=1S/C21H23ClFN5O/c1-24-21(29)16-10-26-20-15(6-8-25-20)19(16)27-18-7-9-28(12-17(18)23)11-13-2-4-14(22)5-3-13/h2-6,8,10,17-18H,7,9,11-12H2,1H3,(H,24,29)(H2,25,26,27)/t17-,18?/m1/s1.
What are the key properties of 4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 415.90 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 164818356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).