4-[[3-[[5-chloro-3-[9-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-4-pyridinyl]amino]-2,2-difluoro-6-oxo-3,4-dihydropyrido[2,1-b][1,3]oxazin-7-yl]-2-fluorophenyl]methyl]-7-(5-chloro-2-fluorophenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,1-b][1,3]oxazin-9-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide

C47H42Cl2F4N8O9 — CID 146298894

About 4-[[3-[[5-chloro-3-[9-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-4-pyridinyl]amino]-2,2-difluoro-6-oxo-3,4-dihydropyrido[2,1-b][1,3]oxazin-7-yl]-2-fluorophenyl]methyl]-7-(5-chloro-2-fluorophenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,1-b][1,3]oxazin-9-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide

4-[[3-[[5-chloro-3-[9-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-4-pyridinyl]amino]-2,2-difluoro-6-oxo-3,4-dihydropyrido[2,1-b][1,3]oxazin-7-yl]-2-fluorophenyl]methyl]-7-(5-chloro-2-fluorophenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,1-b][1,3]oxazin-9-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide (PubChem CID 146298894) has the molecular formula C47H42Cl2F4N8O9 and a molecular weight of 1009.80 g/mol. Its IUPAC name is 4-[[3-[[5-chloro-3-[9-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-4-pyridinyl]amino]-2,2-difluoro-6-oxo-3,4-dihydropyrido[2,1-b][1,3]oxazin-7-yl]-2-fluorophenyl]methyl]-7-(5-chloro-2-fluorophenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,1-b][1,3]oxazin-9-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-[[5-chloro-3-[9-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-4-pyridinyl]amino]-2,2-difluoro-6-oxo-3,4-dihydropyrido[2,1-b][1,3]oxazin-7-yl]-2-fluorophenyl]methyl]-7-(5-chloro-2-fluorophenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,1-b][1,3]oxazin-9-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide
• PubChem CID: 146298894
• Molecular Formula: C47H42Cl2F4N8O9
• Molecular Weight: 1009.80 g/mol
• Exact Mass: 1008.24
• IUPAC Name: 4-[[3-[[5-chloro-3-[9-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-4-pyridinyl]amino]-2,2-difluoro-6-oxo-3,4-dihydropyrido[2,1-b][1,3]oxazin-7-yl]-2-fluorophenyl]methyl]-7-(5-chloro-2-fluorophenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,1-b][1,3]oxazin-9-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide
• SMILES: CC(CO)NC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)c(=O)n2c1OCC(Cc1cc(Cl)cc(-c3cc(Nc4ccncc4C(=O)NC(CO)CO)c4n(c3=O)CCC(F)(F)O4)c1F)C2
• InChI: InChI=1S/C47H42Cl2F4N8O9/c1-23(19-62)56-41(65)33-16-54-7-4-36(33)58-38-14-31(29-12-26(48)2-3-35(29)50)44(68)61-18-24(22-69-45(38)61)10-25-11-27(49)13-30(40(25)51)32-15-39(46-60(43(32)67)9-6-47(52,53)70-46)59-37-5-8-55-17-34(37)42(66)57-28(20-63)21-64/h2-5,7-8,11-17,23-24,28,62-64H,6,9-10,18-22H2,1H3,(H,54,58)(H,55,59)(H,56,65)(H,57,66)
• InChIKey: PMFZQGBZBYDVNX-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 231.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1009.80
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[5-chloro-3-[9-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-4-pyridinyl]amino]-2,2-difluoro-6-oxo-3,4-dihydropyrido[2,1-b][1,3]oxazin-7-yl]-2-fluorophenyl]methyl]-7-(5-chloro-2-fluorophenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,1-b][1,3]oxazin-9-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide?

The IUPAC name of 4-[[3-[[5-chloro-3-[9-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-4-pyridinyl]amino]-2,2-difluoro-6-oxo-3,4-dihydropyrido[2,1-b][1,3]oxazin-7-yl]-2-fluorophenyl]methyl]-7-(5-chloro-2-fluorophenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,1-b][1,3]oxazin-9-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide (CID 146298894) is 4-[[3-[[5-chloro-3-[9-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-4-pyridinyl]amino]-2,2-difluoro-6-oxo-3,4-dihydropyrido[2,1-b][1,3]oxazin-7-yl]-2-fluorophenyl]methyl]-7-(5-chloro-2-fluorophenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,1-b][1,3]oxazin-9-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide.

What is the SMILES notation for 4-[[3-[[5-chloro-3-[9-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-4-pyridinyl]amino]-2,2-difluoro-6-oxo-3,4-dihydropyrido[2,1-b][1,3]oxazin-7-yl]-2-fluorophenyl]methyl]-7-(5-chloro-2-fluorophenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,1-b][1,3]oxazin-9-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide?

The canonical SMILES for 4-[[3-[[5-chloro-3-[9-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-4-pyridinyl]amino]-2,2-difluoro-6-oxo-3,4-dihydropyrido[2,1-b][1,3]oxazin-7-yl]-2-fluorophenyl]methyl]-7-(5-chloro-2-fluorophenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,1-b][1,3]oxazin-9-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide is CC(CO)NC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)c(=O)n2c1OCC(Cc1cc(Cl)cc(-c3cc(Nc4ccncc4C(=O)NC(CO)CO)c4n(c3=O)CCC(F)(F)O4)c1F)C2.

What is the InChIKey of 4-[[3-[[5-chloro-3-[9-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-4-pyridinyl]amino]-2,2-difluoro-6-oxo-3,4-dihydropyrido[2,1-b][1,3]oxazin-7-yl]-2-fluorophenyl]methyl]-7-(5-chloro-2-fluorophenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,1-b][1,3]oxazin-9-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide?

The InChIKey is PMFZQGBZBYDVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42Cl2F4N8O9/c1-23(19-62)56-41(65)33-16-54-7-4-36(33)58-38-14-31(29-12-26(48)2-3-35(29)50)44(68)61-18-24(22-69-45(38)61)10-25-11-27(49)13-30(40(25)51)32-15-39(46-60(43(32)67)9-6-47(52,53)70-46)59-37-5-8-55-17-34(37)42(66)57-28(20-63)21-64/h2-5,7-8,11-17,23-24,28,62-64H,6,9-10,18-22H2,1H3,(H,54,58)(H,55,59)(H,56,65)(H,57,66).

What are the key properties of 4-[[3-[[5-chloro-3-[9-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-4-pyridinyl]amino]-2,2-difluoro-6-oxo-3,4-dihydropyrido[2,1-b][1,3]oxazin-7-yl]-2-fluorophenyl]methyl]-7-(5-chloro-2-fluorophenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,1-b][1,3]oxazin-9-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide?

4-[[3-[[5-chloro-3-[9-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-4-pyridinyl]amino]-2,2-difluoro-6-oxo-3,4-dihydropyrido[2,1-b][1,3]oxazin-7-yl]-2-fluorophenyl]methyl]-7-(5-chloro-2-fluorophenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,1-b][1,3]oxazin-9-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide has a molecular weight of 1009.80 g/mol, XLogP of 6.03, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[5-chloro-3-[9-[[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-4-pyridinyl]amino]-2,2-difluoro-6-oxo-3,4-dihydropyrido[2,1-b][1,3]oxazin-7-yl]-2-fluorophenyl]methyl]-7-(5-chloro-2-fluorophenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,1-b][1,3]oxazin-9-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 146298894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).