3-chloro-6-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide

C25H18Cl2N6O2 — CID 118665370

IUPAC3-chloro-6-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide
SMILESNC(=O)c1cc(Cc2cc(C(=O)NCc3cnc4[nH]cc(Cl)c4c3)ccn2)cc2cc(Cl)cnc12
InChIInChI=1S/C25H18Cl2N6O2/c26-17-7-16-3-13(5-20(23(28)34)22(16)30-11-17)4-18-8-15(1-2-29-18)25(35)33-10-14-6-19-21(27)12-32-24(19)31-9-14/h1-3,5-9,11-12H,4,10H2,(H2,28,34)(H,31,32)(H,33,35)
InChIKeyQHIFWJFJAOUBPC-UHFFFAOYSA-N
MW505.37 g/mol
LogP4.43
Rot. Bonds6

About 3-chloro-6-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide

3-chloro-6-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide (PubChem CID 118665370) has the molecular formula C25H18Cl2N6O2 and a molecular weight of 505.37 g/mol. Its IUPAC name is 3-chloro-6-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound Name3-chloro-6-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide
PubChem CID118665370
Molecular FormulaC25H18Cl2N6O2
Molecular Weight505.37 g/mol
Exact Mass504.09
IUPAC Name3-chloro-6-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide
SMILESNC(=O)c1cc(Cc2cc(C(=O)NCc3cnc4[nH]cc(Cl)c4c3)ccn2)cc2cc(Cl)cnc12
InChIInChI=1S/C25H18Cl2N6O2/c26-17-7-16-3-13(5-20(23(28)34)22(16)30-11-17)4-18-8-15(1-2-29-18)25(35)33-10-14-6-19-21(27)12-32-24(19)31-9-14/h1-3,5-9,11-12H,4,10H2,(H2,28,34)(H,31,32)(H,33,35)
InChIKeyQHIFWJFJAOUBPC-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-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide?
The IUPAC name of 3-chloro-6-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide (CID 118665370) is 3-chloro-6-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for 3-chloro-6-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide?
The canonical SMILES for 3-chloro-6-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide is NC(=O)c1cc(Cc2cc(C(=O)NCc3cnc4[nH]cc(Cl)c4c3)ccn2)cc2cc(Cl)cnc12.
What is the InChIKey of 3-chloro-6-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide?
The InChIKey is QHIFWJFJAOUBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N6O2/c26-17-7-16-3-13(5-20(23(28)34)22(16)30-11-17)4-18-8-15(1-2-29-18)25(35)33-10-14-6-19-21(27)12-32-24(19)31-9-14/h1-3,5-9,11-12H,4,10H2,(H2,28,34)(H,31,32)(H,33,35).
What are the key properties of 3-chloro-6-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide?
3-chloro-6-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-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-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 118665370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).