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Tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate

C28H32ClFN6O3 — CID 156768605

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)c(C#N)c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21
InChIInChI=1S/C28H32ClFN6O3/c1-15(2)21-22(16(3)8-9-32-21)36-25-18(12-20(30)24(29)33-25)23(19(13-31)26(36)37)35-11-10-34(14-17(35)4)27(38)39-28(5,6)7/h8-9,12,15,17H,10-11,14H2,1-7H3/t17-/m0/s1
InChIKeyQHGMDAFRCXZHBL-KRWDZBQOSA-N
MW555.05 g/mol
LogP5.32
Rot. Bonds3

About Tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate

Tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 156768605) has the molecular formula C28H32ClFN6O3 and a molecular weight of 555.05 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID156768605
Molecular FormulaC28H32ClFN6O3
Molecular Weight555.05 g/mol
Exact Mass554.22
IUPAC Nametert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)c(C#N)c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21
InChIInChI=1S/C28H32ClFN6O3/c1-15(2)21-22(16(3)8-9-32-21)36-25-18(12-20(30)24(29)33-25)23(19(13-31)26(36)37)35-11-10-34(14-17(35)4)27(38)39-28(5,6)7/h8-9,12,15,17H,10-11,14H2,1-7H3/t17-/m0/s1
InChIKeyQHGMDAFRCXZHBL-KRWDZBQOSA-N
XLogP5.32
TPSA104.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.05
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of Tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate (CID 156768605) is tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for Tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)c(C#N)c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21.
What is the InChIKey of Tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is QHGMDAFRCXZHBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32ClFN6O3/c1-15(2)21-22(16(3)8-9-32-21)36-25-18(12-20(30)24(29)33-25)23(19(13-31)26(36)37)35-11-10-34(14-17(35)4)27(38)39-28(5,6)7/h8-9,12,15,17H,10-11,14H2,1-7H3/t17-/m0/s1.
What are the key properties of Tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate?
Tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 555.05 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 156768605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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