3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C27H25FN8O — CID 135145484

IUPAC3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESN[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(C(=O)NCc6cncnc6)cc45)cc23)C1
InChIInChI=1S/C27H25FN8O/c28-23-8-17(6-21-24(3-4-32-25(21)23)36-5-1-2-19(29)14-36)22-13-34-26-20(22)7-18(12-33-26)27(37)35-11-16-9-30-15-31-10-16/h3-4,6-10,12-13,15,19H,1-2,5,11,14,29H2,(H,33,34)(H,35,37)/t19-/m1/s1
InChIKeyJXDFCAPBSKKOOV-LJQANCHMSA-N
MW496.55 g/mol
LogP3.56
Rot. Bonds5

About 3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 135145484) has the molecular formula C27H25FN8O and a molecular weight of 496.55 g/mol. Its IUPAC name is 3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID135145484
Molecular FormulaC27H25FN8O
Molecular Weight496.55 g/mol
Exact Mass496.21
IUPAC Name3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESN[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(C(=O)NCc6cncnc6)cc45)cc23)C1
InChIInChI=1S/C27H25FN8O/c28-23-8-17(6-21-24(3-4-32-25(21)23)36-5-1-2-19(29)14-36)22-13-34-26-20(22)7-18(12-33-26)27(37)35-11-16-9-30-15-31-10-16/h3-4,6-10,12-13,15,19H,1-2,5,11,14,29H2,(H,33,34)(H,35,37)/t19-/m1/s1
InChIKeyJXDFCAPBSKKOOV-LJQANCHMSA-N
XLogP3.56
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-1-[8-fluoro-6-[5-(pyridin-3-ylmethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamic acid
CID 135145739
[3-(8-fluoro-4-piperidin-1-ylquinolin-6-yl)-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 135169342
[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamic acid
CID 135145610
N-(cyclohexylmethyl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 59811916
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide
CID 71677957
(3R)-N-ethyl-1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-amine
CID 165156760
N-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine
CID 165156646
6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118198920
(3S)-1-[6-[4-(2-fluorophenyl)pyrimidin-2-yl]quinolin-4-yl]piperidin-3-amine
CID 58387613
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide
CID 58195503
N-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide
CID 170647838
N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102372

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 135145484) is 3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is N[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(C(=O)NCc6cncnc6)cc45)cc23)C1.
What is the InChIKey of 3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is JXDFCAPBSKKOOV-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25FN8O/c28-23-8-17(6-21-24(3-4-32-25(21)23)36-5-1-2-19(29)14-36)22-13-34-26-20(22)7-18(12-33-26)27(37)35-11-16-9-30-15-31-10-16/h3-4,6-10,12-13,15,19H,1-2,5,11,14,29H2,(H,33,34)(H,35,37)/t19-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 496.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 135145484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).