5-tert-butyl-4-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one

C29H28ClFN6O3 — CID 164884319

IUPAC5-tert-butyl-4-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one
SMILESCc1ccnc(C(C)C)c1-n1c(=O)c([N+](=O)[O-])c(Cl)c2c(C(C)(C)C)c(F)c(-c3c(C)ccc4[nH]ncc34)nc21
InChIInChI=1S/C29H28ClFN6O3/c1-13(2)23-25(15(4)10-11-32-23)36-27-19(21(30)26(28(36)38)37(39)40)20(29(5,6)7)22(31)24(34-27)18-14(3)8-9-17-16(18)12-33-35-17/h8-13H,1-7H3,(H,33,35)
InChIKeyAGBJBCTXVFBZCZ-UHFFFAOYSA-N
MW563.03 g/mol
LogP7.06
Rot. Bonds4

About 5-tert-butyl-4-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one

5-tert-butyl-4-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one (PubChem CID 164884319) has the molecular formula C29H28ClFN6O3 and a molecular weight of 563.03 g/mol. Its IUPAC name is 5-tert-butyl-4-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-tert-butyl-4-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one
PubChem CID164884319
Molecular FormulaC29H28ClFN6O3
Molecular Weight563.03 g/mol
Exact Mass562.19
IUPAC Name5-tert-butyl-4-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one
SMILESCc1ccnc(C(C)C)c1-n1c(=O)c([N+](=O)[O-])c(Cl)c2c(C(C)(C)C)c(F)c(-c3c(C)ccc4[nH]ncc34)nc21
InChIInChI=1S/C29H28ClFN6O3/c1-13(2)23-25(15(4)10-11-32-23)36-27-19(21(30)26(28(36)38)37(39)40)20(29(5,6)7)22(31)24(34-27)18-14(3)8-9-17-16(18)12-33-35-17/h8-13H,1-7H3,(H,33,35)
InChIKeyAGBJBCTXVFBZCZ-UHFFFAOYSA-N
XLogP7.06
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.03
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one?
The IUPAC name of 5-tert-butyl-4-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one (CID 164884319) is 5-tert-butyl-4-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one.
What is the SMILES notation for 5-tert-butyl-4-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one?
The canonical SMILES for 5-tert-butyl-4-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one is Cc1ccnc(C(C)C)c1-n1c(=O)c([N+](=O)[O-])c(Cl)c2c(C(C)(C)C)c(F)c(-c3c(C)ccc4[nH]ncc34)nc21.
What is the InChIKey of 5-tert-butyl-4-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one?
The InChIKey is AGBJBCTXVFBZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6O3/c1-13(2)23-25(15(4)10-11-32-23)36-27-19(21(30)26(28(36)38)37(39)40)20(29(5,6)7)22(31)24(34-27)18-14(3)8-9-17-16(18)12-33-35-17/h8-13H,1-7H3,(H,33,35).
What are the key properties of 5-tert-butyl-4-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one?
5-tert-butyl-4-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one has a molecular weight of 563.03 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-1,8-naphthyridin-2-one is sourced from PubChem (CID 164884319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).