propan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C23H32FN5O3 — CID 138595392

IUPACpropan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCC(C)OC(=O)c1cnc2[nH]ccc2c1N(C)[C@H]1CN(C(=O)N2CCC(F)C2)CC[C@H]1C
InChIInChI=1S/C23H32FN5O3/c1-14(2)32-22(30)18-11-26-21-17(5-8-25-21)20(18)27(4)19-13-29(9-6-15(19)3)23(31)28-10-7-16(24)12-28/h5,8,11,14-16,19H,6-7,9-10,12-13H2,1-4H3,(H,25,26)/t15-,16?,19+/m1/s1
InChIKeySZIAVYPLYDIQSZ-LQUOLJLFSA-N
MW445.54 g/mol
LogP3.44
Rot. Bonds4

About propan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

propan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595392) has the molecular formula C23H32FN5O3 and a molecular weight of 445.54 g/mol. Its IUPAC name is propan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595392
Molecular FormulaC23H32FN5O3
Molecular Weight445.54 g/mol
Exact Mass445.25
IUPAC Namepropan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCC(C)OC(=O)c1cnc2[nH]ccc2c1N(C)[C@H]1CN(C(=O)N2CCC(F)C2)CC[C@H]1C
InChIInChI=1S/C23H32FN5O3/c1-14(2)32-22(30)18-11-26-21-17(5-8-25-21)20(18)27(4)19-13-29(9-6-15(19)3)23(31)28-10-7-16(24)12-28/h5,8,11,14-16,19H,6-7,9-10,12-13H2,1-4H3,(H,25,26)/t15-,16?,19+/m1/s1
InChIKeySZIAVYPLYDIQSZ-LQUOLJLFSA-N
XLogP3.44
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595579
2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595369
methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595526
(3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 22282974
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid
CID 22282931
4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 166943269
methyl (4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylate
CID 59659083
(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 57434379
2-methylpropyl (3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 67361459
N,4-dimethyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxamide
CID 68742122
1-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]butan-1-one
CID 58051593
3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one
CID 73050335

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595392) is propan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CC(C)OC(=O)c1cnc2[nH]ccc2c1N(C)[C@H]1CN(C(=O)N2CCC(F)C2)CC[C@H]1C.
What is the InChIKey of propan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is SZIAVYPLYDIQSZ-LQUOLJLFSA-N. The full InChI is InChI=1S/C23H32FN5O3/c1-14(2)32-22(30)18-11-26-21-17(5-8-25-21)20(18)27(4)19-13-29(9-6-15(19)3)23(31)28-10-7-16(24)12-28/h5,8,11,14-16,19H,6-7,9-10,12-13H2,1-4H3,(H,25,26)/t15-,16?,19+/m1/s1.
What are the key properties of propan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
propan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(3R,4R)-1-(3-fluoropyrrolidine-1-carbonyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).