N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride

C18H19Cl3N6O — CID 67045440

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride
SMILESCl.N[C@@H]1CCCN(c2c(Cl)cnc3[nH]cc(NC(=O)c4cncc(Cl)c4)c23)C1
InChIInChI=1S/C18H18Cl2N6O.ClH/c19-11-4-10(5-22-6-11)18(27)25-14-8-24-17-15(14)16(13(20)7-23-17)26-3-1-2-12(21)9-26;/h4-8,12H,1-3,9,21H2,(H,23,24)(H,25,27);1H/t12-;/m1./s1
InChIKeyLFHKMHRAZGSPIZ-UTONKHPSSA-N
MW441.75 g/mol
LogP3.87
Rot. Bonds3

About N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride (PubChem CID 67045440) has the molecular formula C18H19Cl3N6O and a molecular weight of 441.75 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride
PubChem CID67045440
Molecular FormulaC18H19Cl3N6O
Molecular Weight441.75 g/mol
Exact Mass440.07
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride
SMILESCl.N[C@@H]1CCCN(c2c(Cl)cnc3[nH]cc(NC(=O)c4cncc(Cl)c4)c23)C1
InChIInChI=1S/C18H18Cl2N6O.ClH/c19-11-4-10(5-22-6-11)18(27)25-14-8-24-17-15(14)16(13(20)7-23-17)26-3-1-2-12(21)9-26;/h4-8,12H,1-3,9,21H2,(H,23,24)(H,25,27);1H/t12-;/m1./s1
InChIKeyLFHKMHRAZGSPIZ-UTONKHPSSA-N
XLogP3.87
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.75
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride (CID 67045440) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride is Cl.N[C@@H]1CCCN(c2c(Cl)cnc3[nH]cc(NC(=O)c4cncc(Cl)c4)c23)C1.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride?
The InChIKey is LFHKMHRAZGSPIZ-UTONKHPSSA-N. The full InChI is InChI=1S/C18H18Cl2N6O.ClH/c19-11-4-10(5-22-6-11)18(27)25-14-8-24-17-15(14)16(13(20)7-23-17)26-3-1-2-12(21)9-26;/h4-8,12H,1-3,9,21H2,(H,23,24)(H,25,27);1H/t12-;/m1./s1.
What are the key properties of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride?
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride has a molecular weight of 441.75 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 67045440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).