4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C29H31ClFN7O2 — CID 162441566

IUPAC4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCN1CCC(CCNC(=O)c2cc3c(Nc4cc(-c5cc(Cl)ccc5F)nc5c4OCCN5)ccnc3[nH]2)CC1
InChIInChI=1S/C29H31ClFN7O2/c1-38-11-6-17(7-12-38)4-8-34-29(39)25-15-20-22(5-9-32-27(20)37-25)35-24-16-23(19-14-18(30)2-3-21(19)31)36-28-26(24)40-13-10-33-28/h2-3,5,9,14-17H,4,6-8,10-13H2,1H3,(H,34,39)(H3,32,33,35,36,37)
InChIKeyDCNYYPBMAQAQCW-UHFFFAOYSA-N
MW564.07 g/mol
LogP5.43
Rot. Bonds7

About 4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 162441566) has the molecular formula C29H31ClFN7O2 and a molecular weight of 564.07 g/mol. Its IUPAC name is 4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID162441566
Molecular FormulaC29H31ClFN7O2
Molecular Weight564.07 g/mol
Exact Mass563.22
IUPAC Name4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCN1CCC(CCNC(=O)c2cc3c(Nc4cc(-c5cc(Cl)ccc5F)nc5c4OCCN5)ccnc3[nH]2)CC1
InChIInChI=1S/C29H31ClFN7O2/c1-38-11-6-17(7-12-38)4-8-34-29(39)25-15-20-22(5-9-32-27(20)37-25)35-24-16-23(19-14-18(30)2-3-21(19)31)36-28-26(24)40-13-10-33-28/h2-3,5,9,14-17H,4,6-8,10-13H2,1H3,(H,34,39)(H3,32,33,35,36,37)
InChIKeyDCNYYPBMAQAQCW-UHFFFAOYSA-N
XLogP5.43
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.07
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 162441566) is 4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CN1CCC(CCNC(=O)c2cc3c(Nc4cc(-c5cc(Cl)ccc5F)nc5c4OCCN5)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is DCNYYPBMAQAQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN7O2/c1-38-11-6-17(7-12-38)4-8-34-29(39)25-15-20-22(5-9-32-27(20)37-25)35-24-16-23(19-14-18(30)2-3-21(19)31)36-28-26(24)40-13-10-33-28/h2-3,5,9,14-17H,4,6-8,10-13H2,1H3,(H,34,39)(H3,32,33,35,36,37).
What are the key properties of 4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 564.07 g/mol, XLogP of 5.43, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 162441566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).