[7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone

C27H21Cl2N7O3 — CID 167290796

IUPAC[7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2CCOc3ncc(-c4n[nH]c5ccc(O[C@H](N)c6c(Cl)cncc6Cl)cc45)cc32)n1
InChIInChI=1S/C27H21Cl2N7O3/c1-14-3-2-4-21(33-14)27(37)36-7-8-38-26-22(36)9-15(11-32-26)24-17-10-16(5-6-20(17)34-35-24)39-25(30)23-18(28)12-31-13-19(23)29/h2-6,9-13,25H,7-8,30H2,1H3,(H,34,35)/t25-/m0/s1
InChIKeyYRBNAWBSOGJHJL-VWLOTQADSA-N
MW562.42 g/mol
LogP5.11
Rot. Bonds5

About [7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone

[7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone (PubChem CID 167290796) has the molecular formula C27H21Cl2N7O3 and a molecular weight of 562.42 g/mol. Its IUPAC name is [7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone
PubChem CID167290796
Molecular FormulaC27H21Cl2N7O3
Molecular Weight562.42 g/mol
Exact Mass561.11
IUPAC Name[7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2CCOc3ncc(-c4n[nH]c5ccc(O[C@H](N)c6c(Cl)cncc6Cl)cc45)cc32)n1
InChIInChI=1S/C27H21Cl2N7O3/c1-14-3-2-4-21(33-14)27(37)36-7-8-38-26-22(36)9-15(11-32-26)24-17-10-16(5-6-20(17)34-35-24)39-25(30)23-18(28)12-31-13-19(23)29/h2-6,9-13,25H,7-8,30H2,1H3,(H,34,35)/t25-/m0/s1
InChIKeyYRBNAWBSOGJHJL-VWLOTQADSA-N
XLogP5.11
TPSA132.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.42
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone?
The IUPAC name of [7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone (CID 167290796) is [7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone is Cc1cccc(C(=O)N2CCOc3ncc(-c4n[nH]c5ccc(O[C@H](N)c6c(Cl)cncc6Cl)cc45)cc32)n1.
What is the InChIKey of [7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone?
The InChIKey is YRBNAWBSOGJHJL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H21Cl2N7O3/c1-14-3-2-4-21(33-14)27(37)36-7-8-38-26-22(36)9-15(11-32-26)24-17-10-16(5-6-20(17)34-35-24)39-25(30)23-18(28)12-31-13-19(23)29/h2-6,9-13,25H,7-8,30H2,1H3,(H,34,35)/t25-/m0/s1.
What are the key properties of [7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone?
[7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone has a molecular weight of 562.42 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 167290796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).