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

C27H26ClFN8O — CID 135145483

IUPAC3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride
SMILESCl.N[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(C(=O)NCc6cncnc6)cc45)cc23)C1
InChIInChI=1S/C27H25FN8O.ClH/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);1H/t19-;/m1./s1
InChIKeyZEJZYNWWSBPCNF-FSRHSHDFSA-N
MW533.01 g/mol
LogP3.99
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;hydrochloride

3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride (PubChem CID 135145483) has the molecular formula C27H26ClFN8O and a molecular weight of 533.01 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;hydrochloride.

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;hydrochloride
PubChem CID135145483
Molecular FormulaC27H26ClFN8O
Molecular Weight533.01 g/mol
Exact Mass532.19
IUPAC Name3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride
SMILESCl.N[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(C(=O)NCc6cncnc6)cc45)cc23)C1
InChIInChI=1S/C27H25FN8O.ClH/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);1H/t19-;/m1./s1
InChIKeyZEJZYNWWSBPCNF-FSRHSHDFSA-N
XLogP3.99
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.01
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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;hydrochloride?
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;hydrochloride (CID 135145483) is 3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is ZEJZYNWWSBPCNF-FSRHSHDFSA-N. The full InChI is InChI=1S/C27H25FN8O.ClH/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);1H/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;hydrochloride?
3-[4-[(3R)-3-aminopiperidin-1-yl]-8-fluoroquinolin-6-yl]-N-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride has a molecular weight of 533.01 g/mol, XLogP of 3.99, 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;hydrochloride is sourced from PubChem (CID 135145483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).