3-chloro-6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide

C25H18Cl2N6O2 — CID 118665317

IUPAC3-chloro-6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide
SMILESNC(=O)c1cc(Cc2cc(C(=O)NCc3[nH]nc4ccc(Cl)cc34)ccn2)cc2cc(Cl)cnc12
InChIInChI=1S/C25H18Cl2N6O2/c26-16-1-2-21-19(10-16)22(33-32-21)12-31-25(35)14-3-4-29-18(9-14)6-13-5-15-8-17(27)11-30-23(15)20(7-13)24(28)34/h1-5,7-11H,6,12H2,(H2,28,34)(H,31,35)(H,32,33)
InChIKeyRTJGKEBRSSQCHQ-UHFFFAOYSA-N
MW505.37 g/mol
LogP4.43
Rot. Bonds6

About 3-chloro-6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide

3-chloro-6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide (PubChem CID 118665317) has the molecular formula C25H18Cl2N6O2 and a molecular weight of 505.37 g/mol. Its IUPAC name is 3-chloro-6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound Name3-chloro-6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide
PubChem CID118665317
Molecular FormulaC25H18Cl2N6O2
Molecular Weight505.37 g/mol
Exact Mass504.09
IUPAC Name3-chloro-6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide
SMILESNC(=O)c1cc(Cc2cc(C(=O)NCc3[nH]nc4ccc(Cl)cc34)ccn2)cc2cc(Cl)cnc12
InChIInChI=1S/C25H18Cl2N6O2/c26-16-1-2-21-19(10-16)22(33-32-21)12-31-25(35)14-3-4-29-18(9-14)6-13-5-15-8-17(27)11-30-23(15)20(7-13)24(28)34/h1-5,7-11H,6,12H2,(H2,28,34)(H,31,35)(H,32,33)
InChIKeyRTJGKEBRSSQCHQ-UHFFFAOYSA-N
XLogP4.43
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide?
The IUPAC name of 3-chloro-6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide (CID 118665317) is 3-chloro-6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for 3-chloro-6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide?
The canonical SMILES for 3-chloro-6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide is NC(=O)c1cc(Cc2cc(C(=O)NCc3[nH]nc4ccc(Cl)cc34)ccn2)cc2cc(Cl)cnc12.
What is the InChIKey of 3-chloro-6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide?
The InChIKey is RTJGKEBRSSQCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N6O2/c26-16-1-2-21-19(10-16)22(33-32-21)12-31-25(35)14-3-4-29-18(9-14)6-13-5-15-8-17(27)11-30-23(15)20(7-13)24(28)34/h1-5,7-11H,6,12H2,(H2,28,34)(H,31,35)(H,32,33).
What are the key properties of 3-chloro-6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide?
3-chloro-6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide has a molecular weight of 505.37 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[[4-[(5-chloro-2H-indazol-3-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 118665317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).